(2S)-4-carbamoyl-2-(4-methoxybenzenesulfonamido)butanoic acid

• ChemBase ID: 280366
• Molecular Formular: C12H16N2O6S
• Molecular Mass: 316.33024
• Monoisotopic Mass: 316.07290724
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)CCC(=O)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)O)CCC(=O)N
• InChI: InChI=1S/C12H16N2O6S/c1-20-8-2-4-9(5-3-8)21(18,19)14-10(12(16)17)6-7-11(13)15/h2-5,10,14H,6-7H2,1H3,(H2,13,15)(H,16,17)/t10-/m0/s1
• InChIKey: WRHJLQNUJNCDLD-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-carbamoyl-2-(4-methoxybenzenesulfonamido)butanoic acid
• IUPAC Traditional name: (2S)-4-carbamoyl-2-(4-methoxybenzenesulfonamido)butanoic acid
• Synonyms: (2S)-5-amino-2-{[(4-methoxyphenyl)sulfonyl]amino}-5-oxopentanoic acid

Database IDs

• MDL Number: MFCD09863472
• PubChem SID: 180665897
• PubChem CID: 2426173

CALCULATED PROPERTIES

• Acid pKa: 2.8234658
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.088549
• LogD (pH = 7.4): -3.960575
• Log P: -0.46806437
• Molar Refractivity: 72.7669 cm^3
• Polarizability: 29.242609 Å^3
• Polar Surface Area: 135.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.533

Product Information

• Purity: 95%