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

• ChemBase ID: 202515
• Molecular Formular: C31H35N3O6S
• Molecular Mass: 577.6911
• Monoisotopic Mass: 577.22465686
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)Cc2ccccc2)CC1)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C31H35N3O6S/c1-22-12-14-26(15-13-22)41(39,40)33-27(20-23-8-4-2-5-9-23)30(36)34-18-16-25(17-19-34)29(35)32-28(31(37)38)21-24-10-6-3-7-11-24/h2-15,25,27-28,33H,16-21H2,1H3,(H,32,35)(H,37,38)/t27-,28-/m0/s1
• InChIKey: UWQCHIAICLGGTO-NSOVKSMOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258425
• PubChem CID: 16400201

CALCULATED PROPERTIES

• Acid pKa: 3.860519
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.2089875
• LogD (pH = 7.4): 0.61881113
• Log P: 3.8527756
• Molar Refractivity: 155.2652 cm^3
• Polarizability: 60.87172 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds