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

• ChemBase ID: 203014
• Molecular Formular: C23H35N3O6S
• Molecular Mass: 481.6055
• Monoisotopic Mass: 481.22465686
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)NC(C(=O)O)CCCCC)CC1)C)c1ccc(cc1)C
• Canonical SMILES: CCCCCC(C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H35N3O6S/c1-4-5-6-7-20(23(29)30)24-21(27)18-12-14-26(15-13-18)22(28)17(3)25-33(31,32)19-10-8-16(2)9-11-19/h8-11,17-18,20,25H,4-7,12-15H2,1-3H3,(H,24,27)(H,29,30)/t17-,20?/m0/s1
• InChIKey: WEIUBJGBFOYNTR-DIMJTDRSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258924
• PubChem CID: 16400486

CALCULATED PROPERTIES

• Acid pKa: 3.996273
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.88326716
• LogD (pH = 7.4): -0.7652787
• Log P: 2.396351
• Molar Refractivity: 124.3542 cm^3
• Polarizability: 49.113274 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds