2-{[(tert-butoxy)carbonyl]amino}-4-carbamoylbutanoic acid

• ChemBase ID: 278662
• Molecular Formular: C10H18N2O5
• Molecular Mass: 246.26032
• Monoisotopic Mass: 246.12157169
• SMILES: C(=O)(NC(C(=O)O)CCC(=O)N)OC(C)(C)C
• Canonical SMILES: NC(=O)CCC(C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18N2O5/c1-10(2,3)17-9(16)12-6(8(14)15)4-5-7(11)13/h6H,4-5H2,1-3H3,(H2,11,13)(H,12,16)(H,14,15)
• InChIKey: VVNYDCGZZSTUBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-4-carbamoylbutanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-4-carbamoylbutanoic acid
• Synonyms: 2-{[(tert-butoxy)carbonyl]amino}-4-carbamoylbutanoic acid

Database IDs

• MDL Number: MFCD00996048
• PubChem SID: 164334572
• PubChem CID: 433635

CALCULATED PROPERTIES

• Acid pKa: 3.864047
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8870788
• LogD (pH = 7.4): -3.4785044
• Log P: -0.24670725
• Molar Refractivity: 57.9829 cm^3
• Polarizability: 22.953348 Å^3
• Polar Surface Area: 118.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 116°C
• Hydrophobicity(logP): -0.416

Product Information

• Purity: 95%