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

• ChemBase ID: 203615
• Molecular Formular: C23H35N3O7S
• Molecular Mass: 497.6049
• Monoisotopic Mass: 497.21957148
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(O)C)CC1)C(CC)C)c1ccc(cc1)C
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)C(O)C)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H35N3O7S/c1-5-15(3)19(25-34(32,33)18-8-6-14(2)7-9-18)22(29)26-12-10-17(11-13-26)21(28)24-20(16(4)27)23(30)31/h6-9,15-17,19-20,25,27H,5,10-13H2,1-4H3,(H,24,28)(H,30,31)/t15?,16?,19-,20-/m0/s1
• InChIKey: HHQQZURKHPFOIC-PNGKTBNWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259525
• PubChem CID: 16400826

CALCULATED PROPERTIES

• Acid pKa: 3.6550534
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.600407
• LogD (pH = 7.4): -2.0816061
• Log P: 1.2418517
• Molar Refractivity: 125.5863 cm^3
• Polarizability: 49.77559 Å^3
• Polar Surface Area: 153.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds