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

• ChemBase ID: 122422
• Molecular Formular: C13H19NO5S
• Molecular Mass: 301.35866
• Monoisotopic Mass: 301.09839371
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)C(CC)C)c1ccc(cc1)OC
• Canonical SMILES: CCC([C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)OC)C
• InChI: InChI=1S/C13H19NO5S/c1-4-9(2)12(13(15)16)14-20(17,18)11-7-5-10(19-3)6-8-11/h5-9,12,14H,4H2,1-3H3,(H,15,16)/t9?,12-/m0/s1
• InChIKey: LYHMMVJFPYHFMZ-ACGXKRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-methoxybenzenesulfonamido)-3-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-(4-methoxybenzenesulfonamido)-3-methylpentanoic acid
• Synonyms: (2S,3R)-2-(4-methoxyphenylsulfonamido)-3-methylpentanoic acid

Database IDs

• PubChem SID: 162216775
• PubChem CID: 16394921

CALCULATED PROPERTIES

• Acid pKa: 3.0050037
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.43392533
• LogD (pH = 7.4): -1.450248
• Log P: 2.024093
• Molar Refractivity: 73.7509 cm^3
• Polarizability: 29.760227 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true