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

• ChemBase ID: 203678
• Molecular Formular: C25H39N3O6S
• Molecular Mass: 509.65866
• Monoisotopic Mass: 509.25595698
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)NC(C(=O)O)CCCCC)CC1)C(C)C)c1ccc(cc1)C
• Canonical SMILES: CCCCCC(C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](C(C)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H39N3O6S/c1-5-6-7-8-21(25(31)32)26-23(29)19-13-15-28(16-14-19)24(30)22(17(2)3)27-35(33,34)20-11-9-18(4)10-12-20/h9-12,17,19,21-22,27H,5-8,13-16H2,1-4H3,(H,26,29)(H,31,32)/t21?,22-/m0/s1
• InChIKey: YXBGUENLKYUKCB-KEKNWZKVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259588
• PubChem CID: 16400863

CALCULATED PROPERTIES

• Acid pKa: 3.996273
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.7707623
• LogD (pH = 7.4): 0.1222148
• Log P: 3.2838464
• Molar Refractivity: 133.3498 cm^3
• Polarizability: 52.777927 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds