(2S,5S)-5-(carboxymethyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 2912
• Molecular Formular: C7H11NO4
• Molecular Mass: 173.16654
• Monoisotopic Mass: 173.06880784
• SMILES: OC(=O)C[C@@H]1CC[C@H](N1)C(=O)O
• Canonical SMILES: OC(=O)C[C@@H]1CC[C@H](N1)C(=O)O
• 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
• InChIKey: LIZWYFXJOOUDNV-WHFBIAKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5S)-5-(carboxymethyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,5S)-5-carboxymethylproline
• Synonyms: (2s,5s)-5-Carboxymethylproline

Database IDs

• PubChem SID: 160966359; 46507557
• PubChem CID: 447989; 25201381

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5073775
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.5735955
• LogD (pH = 7.4): -6.091317
• Log P: -2.878829
• Molar Refractivity: 38.5185 cm^3
• Polarizability: 15.608209 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.65
• LOG S: -0.6
• Solubility (Water): 4.39e+01 g/l

DETAILS

DrugBank - DB03215

Drug information: experimental