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

• ChemBase ID: 203922
• Molecular Formular: C24H29N3O6S
• Molecular Mass: 487.56856
• Monoisotopic Mass: 487.17770666
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)NCC(=O)O)CC1)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CNC(=O)C1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C24H29N3O6S/c1-17-7-9-20(10-8-17)34(32,33)26-21(15-18-5-3-2-4-6-18)24(31)27-13-11-19(12-14-27)23(30)25-16-22(28)29/h2-10,19,21,26H,11-16H2,1H3,(H,25,30)(H,28,29)/t21-/m0/s1
• InChIKey: BVUDDTMEBCJQFM-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259832
• PubChem CID: 16401008

CALCULATED PROPERTIES

• Acid pKa: 3.6973376
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.17371085
• LogD (pH = 7.4): -1.6792811
• Log P: 1.6276848
• Molar Refractivity: 126.1523 cm^3
• Polarizability: 49.484528 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds