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

• ChemBase ID: 203863
• Molecular Formular: C25H31N3O7S
• Molecular Mass: 517.59454
• Monoisotopic Mass: 517.18827135
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)O)CC1)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
• InChI: InChI=1S/C25H31N3O7S/c1-16-3-9-21(10-4-16)36(34,35)27-17(2)24(31)28-13-11-19(12-14-28)23(30)26-22(25(32)33)15-18-5-7-20(29)8-6-18/h3-10,17,19,22,27,29H,11-15H2,1-2H3,(H,26,30)(H,32,33)/t17-,22-/m0/s1
• InChIKey: FZRRYCKEUZMCIX-JTSKRJEESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259773
• PubChem CID: 16400975

CALCULATED PROPERTIES

• Acid pKa: 3.6382184
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.03433998
• LogD (pH = 7.4): -1.4402369
• Log P: 1.8928838
• Molar Refractivity: 132.6271 cm^3
• Polarizability: 51.958553 Å^3
• Polar Surface Area: 153.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds