(2S,3S,5S)-5-amino-3-methylpyrrolidine-2-carboxylic acid

• ChemBase ID: 2882
• Molecular Formular: C6H12N2O2
• Molecular Mass: 144.17168
• Monoisotopic Mass: 144.08987763
• SMILES: C[C@H]1C[C@@H](N)N[C@@H]1C(=O)O
• Canonical SMILES: N[C@@H]1C[C@@H]([C@H](N1)C(=O)O)C
• InChI: InChI=1S/C6H12N2O2/c1-3-2-4(7)8-5(3)6(9)10/h3-5,8H,2,7H2,1H3,(H,9,10)/t3-,4-,5-/m0/s1
• InChIKey: ZELPFFKOULVLMW-YUPRTTJUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,5S)-5-amino-3-methylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,3S,5S)-5-amino-3-methylpyrrolidine-2-carboxylic acid
• Synonyms: 5-Amino-3-Methyl-Pyrrolidine-2-Carboxylic Acid

Database IDs

• PubChem SID: 160966329; 46506103
• PubChem CID: 46936596

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1289687
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.5255182
• LogD (pH = 7.4): -2.7790077
• Log P: -2.8041673
• Molar Refractivity: 35.3337 cm^3
• Polarizability: 14.650133 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.88
• LOG S: 0.13
• Solubility (Water): 1.93e+02 g/l

DETAILS

DrugBank - DB03184

Drug information: experimental