(2S)-4-methyl-2-(4-methylbenzenesulfonamido)pentanoic acid

• ChemBase ID: 231334
• Molecular Formular: C13H19NO4S
• Molecular Mass: 285.35926
• Monoisotopic Mass: 285.10347909
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C13H19NO4S/c1-9(2)8-12(13(15)16)14-19(17,18)11-6-4-10(3)5-7-11/h4-7,9,12,14H,8H2,1-3H3,(H,15,16)/t12-/m0/s1
• InChIKey: DNBHSCLUHQKGMD-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-(4-methylbenzenesulfonamido)pentanoic acid
• IUPAC Traditional name: (2S)-4-methyl-2-(4-methylbenzenesulfonamido)pentanoic acid
• Synonyms: (2S)-4-methyl-2-{[(4-methylphenyl)sulfonyl]amino}pentanoic acid

Database IDs

• MDL Number: MFCD00026493
• PubChem SID: 164287244
• PubChem CID: 768170

CALCULATED PROPERTIES

• Acid pKa: 3.424127
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5527421
• LogD (pH = 7.4): -0.77984416
• Log P: 2.6172318
• Molar Refractivity: 72.4059 cm^3
• Polarizability: 28.97009 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.953

Product Information

• Purity: 95%