2-(carbamoylamino)propanoic acid

• ChemBase ID: 228408
• Molecular Formular: C4H8N2O3
• Molecular Mass: 132.11792
• Monoisotopic Mass: 132.05349213
• SMILES: C(=O)(NC(C(=O)O)C)N
• Canonical SMILES: NC(=O)NC(C(=O)O)C
• InChI: InChI=1S/C4H8N2O3/c1-2(3(7)8)6-4(5)9/h2H,1H3,(H,7,8)(H3,5,6,9)
• InChIKey: LUSWEUMSEVLFEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamoylamino)propanoic acid
• IUPAC Traditional name: N-carbamoyl-alanine
• Synonyms: 2-(carbamoylamino)propanoic acid

Database IDs

• CAS Number: 77340-50-2
• MDL Number: MFCD00037445
• PubChem SID: 164284318
• PubChem CID: 426409

CALCULATED PROPERTIES

• Acid pKa: 3.774617
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.8201253
• LogD (pH = 7.4): -4.367266
• Log P: -1.0934103
• Molar Refractivity: 28.6178 cm^3
• Polarizability: 11.164827 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.827

Product Information

• Purity: 95%