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

• ChemBase ID: 202440
• Molecular Formular: C27H35N3O7S2
• Molecular Mass: 577.7127
• Monoisotopic Mass: 577.19164248
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)O)CC1)CCSC)c1ccc(cc1)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C27H35N3O7S2/c1-18-3-9-22(10-4-18)39(36,37)29-23(13-16-38-2)26(33)30-14-11-20(12-15-30)25(32)28-24(27(34)35)17-19-5-7-21(31)8-6-19/h3-10,20,23-24,29,31H,11-17H2,1-2H3,(H,28,32)(H,34,35)/t23-,24-/m0/s1
• InChIKey: DVWSPEXVOFZTQT-ZEQRLZLVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258350
• PubChem CID: 16400156

CALCULATED PROPERTIES

• Acid pKa: 3.6382184
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.68576837
• LogD (pH = 7.4): -0.7888095
• Log P: 2.5443122
• Molar Refractivity: 149.7158 cm^3
• Polarizability: 58.687138 Å^3
• Polar Surface Area: 153.11 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds