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

• ChemBase ID: 202459
• Molecular Formular: C27H35N3O6S
• Molecular Mass: 529.6483
• Monoisotopic Mass: 529.22465686
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC1)Cc1ccccc1)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)Cc1ccccc1)C
• InChI: InChI=1S/C27H35N3O6S/c1-18(2)24(27(33)34)28-25(31)21-13-15-30(16-14-21)26(32)23(17-20-7-5-4-6-8-20)29-37(35,36)22-11-9-19(3)10-12-22/h4-12,18,21,23-24,29H,13-17H2,1-3H3,(H,28,31)(H,33,34)/t23-,24-/m0/s1
• InChIKey: QCHMBXQYVAIKOY-ZEQRLZLVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258369
• PubChem CID: 16400164

CALCULATED PROPERTIES

• Acid pKa: 3.875531
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.4546038
• LogD (pH = 7.4): -0.14255768
• Log P: 3.0839443
• Molar Refractivity: 139.6418 cm^3
• Polarizability: 54.985897 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds