(2S)-1-(3-carboxypropanoyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 131546
• Molecular Formular: C9H13NO5
• Molecular Mass: 215.20322
• Monoisotopic Mass: 215.07937252
• SMILES: C1C[C@H](N(C1)C(=O)CCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CCC(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C9H13NO5/c11-7(3-4-8(12)13)10-5-1-2-6(10)9(14)15/h6H,1-5H2,(H,12,13)(H,14,15)/t6-/m0/s1
• InChIKey: NEBOPDYAXPDYHQ-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(3-carboxypropanoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: succinyl-L-proline
• Synonyms: N-Succinyl-L-proline

Database IDs

• CAS Number: 63250-32-8
• MDL Number: MFCD00057237
• PubChem SID: 162225824; 24278707
• PubChem CID: 194156

CALCULATED PROPERTIES

• Acid pKa: 3.4807057
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.877835
• LogD (pH = 7.4): -7.0271792
• Log P: -0.6623364
• Molar Refractivity: 48.5235 cm^3
• Polarizability: 19.045502 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: rat ... Ace(24310)