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

• ChemBase ID: 119486
• Molecular Formular: C14H24N2O5
• Molecular Mass: 300.35076
• Monoisotopic Mass: 300.16852188
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)[C@@H](NC(=O)OC(C)(C)C)C
• Canonical SMILES: C[C@@H](C(=O)N1CCC(CC1)C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H24N2O5/c1-9(15-13(20)21-14(2,3)4)11(17)16-7-5-10(6-8-16)12(18)19/h9-10H,5-8H2,1-4H3,(H,15,20)(H,18,19)/t9-/m0/s1
• InChIKey: RXGWFZRONUIXEH-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107622
• PubChem CID: 8022402

CALCULATED PROPERTIES

• Acid pKa: 4.0867386
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.79949826
• LogD (pH = 7.4): -2.480322
• Log P: 0.6269062
• Molar Refractivity: 75.3678 cm^3
• Polarizability: 29.528759 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true