4-[({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoyl]piperidin-4-yl}formamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 202973
• Molecular Formular: C24H41N3O6
• Molecular Mass: 467.59884
• Monoisotopic Mass: 467.29953605
• SMILES: C(=O)(N1CCC(C(=O)NCC2CCC(C(=O)O)CC2)CC1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)N1CCC(CC1)C(=O)NCC1CCC(CC1)C(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C24H41N3O6/c1-15(2)19(26-23(32)33-24(3,4)5)21(29)27-12-10-17(11-13-27)20(28)25-14-16-6-8-18(9-7-16)22(30)31/h15-19H,6-14H2,1-5H3,(H,25,28)(H,26,32)(H,30,31)/t16?,18?,19-/m0/s1
• InChIKey: JFAMPXGRNLSLQT-KVZIAJEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoyl]piperidin-4-yl}formamido)methyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-[({1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoyl]piperidin-4-yl}formamido)methyl]cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164258883
• PubChem CID: 16400463

CALCULATED PROPERTIES

• Acid pKa: 4.2668047
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0124437
• LogD (pH = 7.4): -0.7187772
• Log P: 2.2681627
• Molar Refractivity: 123.0672 cm^3
• Polarizability: 48.38559 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds