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

• ChemBase ID: 119487
• Molecular Formular: C16H28N2O5
• Molecular Mass: 328.40392
• Monoisotopic Mass: 328.19982201
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)N1CCC(CC1)C(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C16H28N2O5/c1-10(2)12(17-15(22)23-16(3,4)5)13(19)18-8-6-11(7-9-18)14(20)21/h10-12H,6-9H2,1-5H3,(H,17,22)(H,20,21)/t12-/m0/s1
• InChIKey: ABGIJKGAEWEICX-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107623
• PubChem CID: 8022404

CALCULATED PROPERTIES

• Acid pKa: 4.2381935
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.23179375
• LogD (pH = 7.4): -1.4927077
• Log P: 1.5144014
• Molar Refractivity: 84.3634 cm^3
• Polarizability: 33.18107 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true