2-(carbamoylamino)pentanoic acid

• ChemBase ID: 264119
• Molecular Formular: C6H12N2O3
• Molecular Mass: 160.17108
• Monoisotopic Mass: 160.08479225
• SMILES: C(=O)(NC(C(=O)O)CCC)N
• Canonical SMILES: CCCC(C(=O)O)NC(=O)N
• InChI: InChI=1S/C6H12N2O3/c1-2-3-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)
• InChIKey: GMSQPJHLLWRMCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamoylamino)pentanoic acid
• IUPAC Traditional name: 2-(carbamoylamino)pentanoic acid
• Synonyms: 2-(carbamoylamino)pentanoic acid

Database IDs

• MDL Number: MFCD00057651
• PubChem SID: 164320029
• PubChem CID: 286268

CALCULATED PROPERTIES

• Acid pKa: 4.0226765
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.614042
• LogD (pH = 7.4): -3.2722383
• Log P: -0.12631918
• Molar Refractivity: 37.7428 cm^3
• Polarizability: 14.773194 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 0.011

Product Information

• Purity: 95%