1-{1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoyl]piperidine-4-amido}cyclohexane-1-carboxylic acid

• ChemBase ID: 203225
• Molecular Formular: C24H41N3O6
• Molecular Mass: 467.59884
• Monoisotopic Mass: 467.29953605
• SMILES: C(=O)(N1CCC(C(=O)NC2(C(=O)O)CCCCC2)CC1)[C@@H](NC(=O)OC(C)(C)C)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)NC1(CCCCC1)C(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C24H41N3O6/c1-6-16(2)18(25-22(32)33-23(3,4)5)20(29)27-14-10-17(11-15-27)19(28)26-24(21(30)31)12-8-7-9-13-24/h16-18H,6-15H2,1-5H3,(H,25,32)(H,26,28)(H,30,31)/t16?,18-/m0/s1
• InChIKey: DDWBODOJXTXVPY-DAFXYXGESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoyl]piperidine-4-amido}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-{1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanoyl]piperidine-4-amido}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164259135
• PubChem CID: 16400610

CALCULATED PROPERTIES

• Acid pKa: 3.8362577
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2138368
• LogD (pH = 7.4): -0.36429155
• Log P: 2.8811045
• Molar Refractivity: 122.8219 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