1-[(2R)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoyl]piperidine-4-carboxylic acid

• ChemBase ID: 119417
• Molecular Formular: C17H30N2O5
• Molecular Mass: 342.4305
• Monoisotopic Mass: 342.21547207
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)[C@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CC(C[C@H](C(=O)N1CCC(CC1)C(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C17H30N2O5/c1-11(2)10-13(18-16(23)24-17(3,4)5)14(20)19-8-6-12(7-9-19)15(21)22/h11-13H,6-10H2,1-5H3,(H,18,23)(H,21,22)/t13-/m1/s1
• InChIKey: FMUHXOODFSGABP-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107579
• PubChem CID: 1742302

CALCULATED PROPERTIES

• Acid pKa: 3.9584692
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33162278
• LogD (pH = 7.4): -1.3013883
• Log P: 1.8810164
• Molar Refractivity: 89.0414 cm^3
• Polarizability: 35.009914 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true