2-{[(tert-butoxy)carbonyl]amino}-3-carbamoylpropanoic acid

• ChemBase ID: 85668
• Molecular Formular: C9H16N2O5
• Molecular Mass: 232.23374
• Monoisotopic Mass: 232.10592162
• SMILES: N(C(CC(=O)N)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)CC(=O)N
• InChI: InChI=1S/C9H16N2O5/c1-9(2,3)16-8(15)11-5(7(13)14)4-6(10)12/h5H,4H2,1-3H3,(H2,10,12)(H,11,15)(H,13,14)
• InChIKey: FYYSQDHBALBGHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3-carbamoylpropanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3-carbamoylpropanoic acid
• Synonyms: 4-amino-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoic acid; 2-{[(tert-butoxy)carbonyl]amino}-3-carbamoylpropanoic acid

Database IDs

• CAS Number: 142847-17-4
• MDL Number: MFCD00068248
• PubChem SID: 162072784
• PubChem CID: 290776

CALCULATED PROPERTIES

• Acid pKa: 3.7800312
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2568529
• LogD (pH = 7.4): -3.806808
• Log P: -0.53536844
• Molar Refractivity: 53.2279 cm^3
• Polarizability: 21.140646 Å^3
• Polar Surface Area: 118.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -0.056

Product Information

• Purity: 95%; 97%