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

• ChemBase ID: 207640
• Molecular Formular: C29H39N3O6S
• Molecular Mass: 557.70146
• Monoisotopic Mass: 557.25595698
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)NC(C(=O)O)CCCCC)CC1)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: CCCCCC(C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C29H39N3O6S/c1-3-4-6-11-25(29(35)36)30-27(33)23-16-18-32(19-17-23)28(34)26(20-22-9-7-5-8-10-22)31-39(37,38)24-14-12-21(2)13-15-24/h5,7-10,12-15,23,25-26,31H,3-4,6,11,16-20H2,1-2H3,(H,30,33)(H,35,36)/t25?,26-/m0/s1
• InChIKey: VPADLMYMFQCRDN-AMVUTOCUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263550
• PubChem CID: 16401888

CALCULATED PROPERTIES

• Acid pKa: 3.996273
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.5395935
• LogD (pH = 7.4): 0.89104587
• Log P: 4.0526776
• Molar Refractivity: 148.9732 cm^3
• Polarizability: 58.65704 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds