2-(carbamoylamino)-3-hydroxybutanoic acid

• ChemBase ID: 11463
• Molecular Formular: C5H10N2O4
• Molecular Mass: 162.1439
• Monoisotopic Mass: 162.06405681
• SMILES: C(NC(=O)N)(C(=O)O)C(O)C
• Canonical SMILES: NC(=O)NC(C(=O)O)C(O)C
• InChI: InChI=1S/C5H10N2O4/c1-2(8)3(4(9)10)7-5(6)11/h2-3,8H,1H3,(H,9,10)(H3,6,7,11)
• InChIKey: JDNXAWFLEXAACH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamoylamino)-3-hydroxybutanoic acid
• IUPAC Traditional name: 2-(carbamoylamino)-3-hydroxybutanoic acid
• Synonyms: 3-Hydroxy-2-ureido-butyric acid

Database IDs

• CAS Number: 122331-32-2
• MDL Number: MFCD02766767
• PubChem SID: 160974770
• PubChem CID: 3146918

CALCULATED PROPERTIES

• Acid pKa: 3.6528058
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.5681367
• LogD (pH = 7.4): -5.0476203
• Log P: -1.7237452
• Molar Refractivity: 34.5803 cm^3
• Polarizability: 13.680117 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false