(2s,5s)-5-Carboxymethylproline
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Identification
- Generic Name
- (2s,5s)-5-Carboxymethylproline
- DrugBank Accession Number
- DB03215
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 173.1665
Monoisotopic: 173.068807845 - Chemical Formula
- C7H11NO4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCarbapenam-3-carboxylate synthase Not Available Erwinia carotovora - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Proline and derivatives
- Alternative Parents
- L-alpha-amino acids / Pyrrolidine carboxylic acids / Dicarboxylic acids and derivatives / Amino acids / Dialkylamines / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- Aliphatic heteromonocyclic compound / Alpha-amino acid / Amine / Amino acid / Azacycle / Carbonyl group / Carboxylic acid / Dicarboxylic acid or derivatives / Hydrocarbon derivative / L-alpha-amino acid show 13 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- dicarboxylic acid, L-proline derivative (CHEBI:45757)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LIZWYFXJOOUDNV-WHFBIAKZSA-N
- InChI
- InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5-/m0/s1
- IUPAC Name
- (2S,5S)-5-(carboxymethyl)pyrrolidine-2-carboxylic acid
- SMILES
- [H][C@@]1(CC(O)=O)CC[C@]([H])(N1)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1q19
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 43.9 mg/mL ALOGPS logP -2.6 ALOGPS logP -2.9 Chemaxon logS -0.6 ALOGPS pKa (Strongest Acidic) 1.51 Chemaxon pKa (Strongest Basic) 11.93 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 86.63 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 38.52 m3·mol-1 Chemaxon Polarizability 16.45 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.652 Blood Brain Barrier + 0.5435 Caco-2 permeable - 0.7493 P-glycoprotein substrate Non-substrate 0.608 P-glycoprotein inhibitor I Non-inhibitor 0.9775 P-glycoprotein inhibitor II Non-inhibitor 0.9665 Renal organic cation transporter Non-inhibitor 0.897 CYP450 2C9 substrate Non-substrate 0.8291 CYP450 2D6 substrate Non-substrate 0.8182 CYP450 3A4 substrate Non-substrate 0.7234 CYP450 1A2 substrate Non-inhibitor 0.8935 CYP450 2C9 inhibitor Non-inhibitor 0.9413 CYP450 2D6 inhibitor Non-inhibitor 0.9509 CYP450 2C19 inhibitor Non-inhibitor 0.966 CYP450 3A4 inhibitor Non-inhibitor 0.9845 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9939 Ames test Non AMES toxic 0.9274 Carcinogenicity Non-carcinogens 0.974 Biodegradation Ready biodegradable 0.7919 Rat acute toxicity 1.8813 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.908 hERG inhibition (predictor II) Non-inhibitor 0.96
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004l-9700000000-a95d1797eafe6fed0add Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00ai-5900000000-ce5a43a7cfc2e4235e04 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-f23af12f55f8f287e19d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-9800000000-7249d5eb3afb91175414 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-2900000000-72dc95b304c1782b5b65 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001l-9100000000-e59a87fadfc89bef6fb9 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-9100000000-8c7a6b0648c19609aff5 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 135.43333 predictedDeepCCS 1.0 (2019) [M+H]+ 137.48518 predictedDeepCCS 1.0 (2019) [M+Na]+ 143.39772 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCarbapenam-3-carboxylate synthase
- Kind
- Protein
- Organism
- Erwinia carotovora
- Pharmacological action
- Unknown
- General Function
- Atp binding
- Specific Function
- Involved in the biosynthesis of carbapenam-3-carboxylate, a beta-lactam antibiotic of the carbapenem class. Catalyzes the ATP-dependent formation of (3S,5S)-carbapenam-3-carboxylate from (2S,5S)-5-...
- Gene Name
- carA
- Uniprot ID
- Q9XB61
- Uniprot Name
- Carbapenam-3-carboxylate synthase
- Molecular Weight
- 55997.77 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52