2-(carbamoylamino)-3-methylbutanoic acid

• ChemBase ID: 230891
• Molecular Formular: C6H12N2O3
• Molecular Mass: 160.17108
• Monoisotopic Mass: 160.08479225
• SMILES: C(=O)(NC(C(=O)O)C(C)C)N
• Canonical SMILES: NC(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C6H12N2O3/c1-3(2)4(5(9)10)8-6(7)11/h3-4H,1-2H3,(H,9,10)(H3,7,8,11)
• InChIKey: JDXMIYHOSFNZKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamoylamino)-3-methylbutanoic acid
• IUPAC Traditional name: N-carbamoylvaline
• Synonyms: 3-Methyl-2-ureido-butyric acid

Database IDs

• CAS Number: 26081-00-5
• MDL Number: MFCD00057658
• PubChem SID: 164286801
• PubChem CID: 5151292

CALCULATED PROPERTIES

• Acid pKa: 4.018998
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.6971658
• LogD (pH = 7.4): -3.353987
• Log P: -0.20591502
• Molar Refractivity: 37.6134 cm^3
• Polarizability: 14.773194 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 0.101

Product Information

• Purity: 95%