(2R)-2-(carbamoylamino)propanoic acid

• ChemBase ID: 3674
• Molecular Formular: C4H8N2O3
• Molecular Mass: 132.11792
• Monoisotopic Mass: 132.05349213
• SMILES: C[C@@H](NC(=O)N)C(=O)O
• Canonical SMILES: NC(=O)N[C@@H](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)/t2-/m1/s1
• InChIKey: LUSWEUMSEVLFEQ-UWTATZPHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 160967112; 46506262
• PubChem CID: 1535935

CALCULATED PROPERTIES

JChem

• 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

ALOGPS 2.1

• Log P: -1.18
• LOG S: -0.35
• Solubility (Water): 5.90e+01 g/l

DETAILS

DrugBank - DB04048

Drug information: experimental