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

• ChemBase ID: 203622
• Molecular Formular: C24H29N3O6S
• Molecular Mass: 487.56856
• Monoisotopic Mass: 487.17770666
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)c2ccccc2)CC1)C)c1ccc(cc1)C
• Canonical SMILES: OC(=O)[C@H](c1ccccc1)NC(=O)C1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C24H29N3O6S/c1-16-8-10-20(11-9-16)34(32,33)26-17(2)23(29)27-14-12-19(13-15-27)22(28)25-21(24(30)31)18-6-4-3-5-7-18/h3-11,17,19,21,26H,12-15H2,1-2H3,(H,25,28)(H,30,31)/t17-,21-/m0/s1
• InChIKey: PCWTVQMFECIUCV-UWJYYQICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-(4-methylbenzenesulfonamido)propanoyl]piperidin-4-yl}formamido)-2-phenylacetic acid
• IUPAC Traditional name: (S)-({1-[(2S)-2-(4-methylbenzenesulfonamido)propanoyl]piperidin-4-yl}formamido)(phenyl)acetic acid

Database IDs

• PubChem SID: 164259532
• PubChem CID: 16400831

CALCULATED PROPERTIES

• Acid pKa: 3.7056596
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.114433445
• LogD (pH = 7.4): -1.3958181
• Log P: 1.9077879
• Molar Refractivity: 125.8912 cm^3
• Polarizability: 49.48084 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds