2-(5-tert-butyl-2-methylbenzenesulfonamido)-4-carbamoylbutanoic acid

• ChemBase ID: 236824
• Molecular Formular: C16H24N2O5S
• Molecular Mass: 356.43716
• Monoisotopic Mass: 356.14059288
• SMILES: S(=O)(=O)(c1cc(C(C)(C)C)ccc1C)NC(C(=O)O)CCC(=O)N
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1cc(ccc1C)C(C)(C)C)CCC(=O)N
• InChI: InChI=1S/C16H24N2O5S/c1-10-5-6-11(16(2,3)4)9-13(10)24(22,23)18-12(15(20)21)7-8-14(17)19/h5-6,9,12,18H,7-8H2,1-4H3,(H2,17,19)(H,20,21)
• InChIKey: DNYQIRRIHRZQRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-tert-butyl-2-methylbenzenesulfonamido)-4-carbamoylbutanoic acid
• IUPAC Traditional name: 2-(5-tert-butyl-2-methylbenzenesulfonamido)-4-carbamoylbutanoic acid
• Synonyms: 5-amino-2-{[(5-tert-butyl-2-methylphenyl)sulfonyl]amino}-5-oxopentanoic acid

Database IDs

• MDL Number: MFCD06334883
• PubChem SID: 164292734
• PubChem CID: 3865081

CALCULATED PROPERTIES

• Acid pKa: 3.5121062
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.23196538
• LogD (pH = 7.4): -1.624051
• Log P: 1.7480845
• Molar Refractivity: 90.0108 cm^3
• Polarizability: 35.662994 Å^3
• Polar Surface Area: 126.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.734

Product Information

• Purity: 95%