(2R)-2-amino-4-methanesulfonylbutanoic acid

• ChemBase ID: 3437
• Molecular Formular: C5H11NO4S
• Molecular Mass: 181.21014
• Monoisotopic Mass: 181.04087884
• SMILES: CS(=O)(=O)CC[C@@H](N)C(=O)O
• Canonical SMILES: OC(=O)[C@@H](CCS(=O)(=O)C)N
• InChI: InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1
• InChIKey: UCUNFLYVYCGDHP-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-4-methanesulfonylbutanoic acid
• IUPAC Traditional name: @S-dioxymethionine
• Synonyms: S-Dioxymethionine

Database IDs

• PubChem SID: 46507503; 160966876
• PubChem CID: 6997234

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5450528
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.4582257
• LogD (pH = 7.4): -4.4784694
• Log P: -4.458131
• Molar Refractivity: 39.0951 cm^3
• Polarizability: 16.320154 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -3.17
• LOG S: -0.62
• Solubility (Water): 4.39e+01 g/l

DETAILS

DrugBank - DB03790

Drug information: experimental