2-(carbamoylamino)butanoic acid

• ChemBase ID: 132806
• Molecular Formular: C5H10N2O3
• Molecular Mass: 146.1445
• Monoisotopic Mass: 146.06914219
• SMILES: CCC(C(=O)O)NC(=O)N
• Canonical SMILES: CCC(C(=O)O)NC(=O)N
• InChI: InChI=1S/C5H10N2O3/c1-2-3(4(8)9)7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)
• InChIKey: YZKPZSDKMUSSHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamoylamino)butanoic acid
• IUPAC Traditional name: 2-(carbamoylamino)butanoic acid
• Synonyms: 2-[(aminocarbonyl)amino]butanoic acid; N-Carbamyl-DL-α-amino-n-butyric acid

Database IDs

• CAS Number: 55512-98-6
• MDL Number: MFCD00057650
• PubChem SID: 162227083; 24892647
• PubChem CID: 4095663

CALCULATED PROPERTIES

• Acid pKa: 3.9101264
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.1668243
• LogD (pH = 7.4): -3.779218
• Log P: -0.57088786
• Molar Refractivity: 33.1418 cm^3
• Polarizability: 12.964616 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): -0.298

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%