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

• ChemBase ID: 203620
• Molecular Formular: C30H33N3O6S
• Molecular Mass: 563.66452
• Monoisotopic Mass: 563.20900679
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)c2ccccc2)CC1)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)[C@H](c1ccccc1)NC(=O)C1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C30H33N3O6S/c1-21-12-14-25(15-13-21)40(38,39)32-26(20-22-8-4-2-5-9-22)29(35)33-18-16-24(17-19-33)28(34)31-27(30(36)37)23-10-6-3-7-11-23/h2-15,24,26-27,32H,16-20H2,1H3,(H,31,34)(H,36,37)/t26-,27-/m0/s1
• InChIKey: ABOAHGCTQCWTIX-SVBPBHIXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259530
• PubChem CID: 16400830

CALCULATED PROPERTIES

• Acid pKa: 3.7056596
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.7707598
• LogD (pH = 7.4): 0.2605062
• Log P: 3.5641143
• Molar Refractivity: 150.5102 cm^3
• Polarizability: 59.030693 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