(2R)-2-{[(tert-butoxy)carbonyl]amino}pent-4-ynoic acid

• ChemBase ID: 77338
• Molecular Formular: C10H15NO4
• Molecular Mass: 213.2304
• Monoisotopic Mass: 213.10010797
• SMILES: N([C@H](CC#C)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: C#CC[C@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H15NO4/c1-5-6-7(8(12)13)11-9(14)15-10(2,3)4/h1,7H,6H2,2-4H3,(H,11,14)(H,12,13)/t7-/m1/s1
• InChIKey: AMKHAJIFPHJYMH-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}pent-4-ynoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]pent-4-ynoic acid
• Synonyms: D-2-Propargylglycine, N-BOC protected

Database IDs

• CAS Number: 63039-46-3
• MDL Number: MFCD01320886
• PubChem SID: 162042211
• PubChem CID: 7009126

CALCULATED PROPERTIES

• Acid pKa: 3.8503652
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.580246
• LogD (pH = 7.4): -2.1652043
• Log P: 1.0733224
• Molar Refractivity: 52.9569 cm^3
• Polarizability: 20.56236 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant