(2S)-2-(4-methoxybenzenesulfonamido)-3-methylbutanoic acid

• ChemBase ID: 122421
• Molecular Formular: C12H17NO5S
• Molecular Mass: 287.33208
• Monoisotopic Mass: 287.08274365
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)C(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C12H17NO5S/c1-8(2)11(12(14)15)13-19(16,17)10-6-4-9(18-3)5-7-10/h4-8,11,13H,1-3H3,(H,14,15)/t11-/m0/s1
• InChIKey: MMAMULOKFLYVHG-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-methoxybenzenesulfonamido)-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-(4-methoxybenzenesulfonamido)-3-methylbutanoic acid
• Synonyms: (2S)-2-{[(4-methoxyphenyl)sulfonyl]amino}-3-methylbutanoic acid; (S)-2-(4-methoxyphenylsulfonamido)-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD09749752
• PubChem SID: 162216774
• PubChem CID: 1133587

CALCULATED PROPERTIES

• Acid pKa: 2.9031181
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9704869
• LogD (pH = 7.4): -1.9058449
• Log P: 1.5795242
• Molar Refractivity: 69.1499 cm^3
• Polarizability: 27.933588 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.203

Product Information

• Purity: 95%