(2S,3S,5R)-3-methyl-5-sulfopyrrolidine-2-carboxylic acid

• ChemBase ID: 1997
• Molecular Formular: C6H11NO5S
• Molecular Mass: 209.22024
• Monoisotopic Mass: 209.03579346
• SMILES: C[C@H]1C[C@H](N[C@@H]1C(=O)O)S(=O)(=O)O
• Canonical SMILES: C[C@H]1C[C@H](N[C@@H]1C(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C6H11NO5S/c1-3-2-4(13(10,11)12)7-5(3)6(8)9/h3-5,7H,2H2,1H3,(H,8,9)(H,10,11,12)/t3-,4+,5-/m0/s1
• InChIKey: PZCKFQRRNSACOM-LMVFSUKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,5R)-3-methyl-5-sulfopyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,3S,5R)-3-methyl-5-sulfopyrrolidine-2-carboxylic acid
• Synonyms: 3-Methyl-5-Sulfo-Pyrrolidine-2-Carboxylic Acid

Database IDs

• PubChem SID: 46508949; 160965452
• PubChem CID: 46936332

CALCULATED PROPERTIES

JChem

• Acid pKa: -3.902507
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.802104
• LogD (pH = 7.4): -6.208753
• Log P: -1.759481
• Molar Refractivity: 42.4112 cm^3
• Polarizability: 17.978008 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.94
• LOG S: -0.83
• Solubility (Water): 3.11e+01 g/l

DETAILS

DrugBank - DB02248

Drug information: experimental