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

• ChemBase ID: 203178
• Molecular Formular: C23H35N3O6S
• Molecular Mass: 481.6055
• Monoisotopic Mass: 481.22465686
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC1)C(C)C)c1ccc(cc1)C
• Canonical SMILES: CC([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/C23H35N3O6S/c1-14(2)19(25-33(31,32)18-8-6-16(5)7-9-18)22(28)26-12-10-17(11-13-26)21(27)24-20(15(3)4)23(29)30/h6-9,14-15,17,19-20,25H,10-13H2,1-5H3,(H,24,27)(H,29,30)/t19-,20-/m0/s1
• InChIKey: JFVJCRSDNVXKRT-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259088
• PubChem CID: 16400579

CALCULATED PROPERTIES

• Acid pKa: 3.875531
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.6857726
• LogD (pH = 7.4): -0.91138875
• Log P: 2.3151133
• Molar Refractivity: 124.0184 cm^3
• Polarizability: 49.11327 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds