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

• ChemBase ID: 211944
• Molecular Formular: C28H37N3O7S
• Molecular Mass: 559.67428
• Monoisotopic Mass: 559.23522154
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)O)CC1)C(CC)C)c1ccc(cc1)C
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C28H37N3O7S/c1-4-19(3)25(30-39(37,38)23-11-5-18(2)6-12-23)27(34)31-15-13-21(14-16-31)26(33)29-24(28(35)36)17-20-7-9-22(32)10-8-20/h5-12,19,21,24-25,30,32H,4,13-17H2,1-3H3,(H,29,33)(H,35,36)/t19?,24-,25-/m0/s1
• InChIKey: AKEBDWOVXLNCKY-MTSQGGNFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267854
• PubChem CID: 16404163

CALCULATED PROPERTIES

• Acid pKa: 3.6382186
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.3664038
• LogD (pH = 7.4): -0.10817475
• Log P: 3.2249477
• Molar Refractivity: 146.2237 cm^3
• Polarizability: 57.45492 Å^3
• Polar Surface Area: 153.11 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds