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

• ChemBase ID: 202361
• Molecular Formular: C27H35N3O7S
• Molecular Mass: 545.6477
• Monoisotopic Mass: 545.21957148
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)O)CC1)C(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)C(C)C
• InChI: InChI=1S/C27H35N3O7S/c1-17(2)24(29-38(36,37)22-10-4-18(3)5-11-22)26(33)30-14-12-20(13-15-30)25(32)28-23(27(34)35)16-19-6-8-21(31)9-7-19/h4-11,17,20,23-24,29,31H,12-16H2,1-3H3,(H,28,32)(H,34,35)/t23-,24-/m0/s1
• InChIKey: JAKNYTCPGWNFGS-ZEQRLZLVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258271
• PubChem CID: 16400114

CALCULATED PROPERTIES

• Acid pKa: 3.6382186
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.9218352
• LogD (pH = 7.4): -0.55274343
• Log P: 2.780379
• Molar Refractivity: 141.6227 cm^3
• Polarizability: 55.621975 Å^3
• Polar Surface Area: 153.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds