(2S,3S,5R)-5-[hydroxy(methyl)amino]-3-methylpyrrolidine-2-carboxylic acid

• ChemBase ID: 1625
• Molecular Formular: C7H14N2O3
• Molecular Mass: 174.19766
• Monoisotopic Mass: 174.10044232
• SMILES: C[C@H]1C[C@H](N[C@@H]1C(=O)O)N(C)O
• Canonical SMILES: CN([C@@H]1C[C@@H]([C@H](N1)C(=O)O)C)O
• InChI: InChI=1S/C7H14N2O3/c1-4-3-5(9(2)12)8-6(4)7(10)11/h4-6,8,12H,3H2,1-2H3,(H,10,11)/t4-,5+,6-/m0/s1
• InChIKey: PGYJBAGGGAUHGV-JKUQZMGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,5R)-5-[hydroxy(methyl)amino]-3-methylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,3S,5R)-5-[hydroxy(methyl)amino]-3-methylpyrrolidine-2-carboxylic acid
• Synonyms: 5-(Hydroxy-Methyl-Amino)-3-Methyl-Pyrrolidine-2-Carboxylic Acid

Database IDs

• PubChem SID: 160965082; 46508964
• PubChem CID: 46936240

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1056693
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.7759283
• LogD (pH = 7.4): -3.025654
• Log P: -2.7759805
• Molar Refractivity: 41.8729 cm^3
• Polarizability: 17.147467 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.49
• LOG S: -0.01
• Solubility (Water): 1.70e+02 g/l

DETAILS

DrugBank - DB01855

Drug information: experimental