(2S)-3-hydroxy-2-({1-[(2S)-2-(4-methylbenzenesulfonamido)propanoyl]piperidin-4-yl}formamido)butanoic acid

• ChemBase ID: 202803
• Molecular Formular: C20H29N3O7S
• Molecular Mass: 455.52516
• Monoisotopic Mass: 455.17262128
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(O)C)CC1)C)c1ccc(cc1)C
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)C)O
• InChI: InChI=1S/C20H29N3O7S/c1-12-4-6-16(7-5-12)31(29,30)22-13(2)19(26)23-10-8-15(9-11-23)18(25)21-17(14(3)24)20(27)28/h4-7,13-15,17,22,24H,8-11H2,1-3H3,(H,21,25)(H,27,28)/t13-,14?,17-/m0/s1
• InChIKey: PHKVOPYAEPEKNR-PYCCJBKGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-hydroxy-2-({1-[(2S)-2-(4-methylbenzenesulfonamido)propanoyl]piperidin-4-yl}formamido)butanoic acid
• IUPAC Traditional name: (2S)-3-hydroxy-2-({1-[(2S)-2-(4-methylbenzenesulfonamido)propanoyl]piperidin-4-yl}formamido)butanoic acid

Database IDs

• PubChem SID: 164258713
• PubChem CID: 16400367

CALCULATED PROPERTIES

• Acid pKa: 3.6550531
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.9324708
• LogD (pH = 7.4): -3.4136686
• Log P: -0.09021219
• Molar Refractivity: 111.9897 cm^3
• Polarizability: 44.29504 Å^3
• Polar Surface Area: 153.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds