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

• ChemBase ID: 202870
• Molecular Formular: C24H37N3O6S
• Molecular Mass: 495.63208
• Monoisotopic Mass: 495.24030692
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC1)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)C(C)C)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C24H37N3O6S/c1-15(2)14-20(26-34(32,33)19-8-6-17(5)7-9-19)23(29)27-12-10-18(11-13-27)22(28)25-21(16(3)4)24(30)31/h6-9,15-16,18,20-21,26H,10-14H2,1-5H3,(H,25,28)(H,30,31)/t20-,21-/m0/s1
• InChIKey: ZSJOCPIPUNPVFO-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258780
• PubChem CID: 16400406

CALCULATED PROPERTIES

• Acid pKa: 3.875531
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.0523876
• LogD (pH = 7.4): -0.54477286
• Log P: 2.6817281
• Molar Refractivity: 128.6964 cm^3
• Polarizability: 50.94516 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds