2-(carbamoylamino)-3-methylpentanoic acid

• ChemBase ID: 230876
• Molecular Formular: C7H14N2O3
• Molecular Mass: 174.19766
• Monoisotopic Mass: 174.10044232
• SMILES: C(=O)(NC(C(=O)O)C(CC)C)N
• Canonical SMILES: CC(C(C(=O)O)NC(=O)N)CC
• InChI: InChI=1S/C7H14N2O3/c1-3-4(2)5(6(10)11)9-7(8)12/h4-5H,3H2,1-2H3,(H,10,11)(H3,8,9,12)
• InChIKey: AXURSAQTBIXUTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamoylamino)-3-methylpentanoic acid
• IUPAC Traditional name: N-carbamoyl-L-isoleucine
• Synonyms: 3-Methyl-2-ureido-pentanoic acid

Database IDs

• CAS Number: 26117-19-1
• MDL Number: MFCD01811286
• PubChem SID: 164286786
• PubChem CID: 482886

CALCULATED PROPERTIES

• Acid pKa: 4.111872
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.163764
• LogD (pH = 7.4): -2.852785
• Log P: 0.23865364
• Molar Refractivity: 42.2144 cm^3
• Polarizability: 16.58832 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 0.63

Product Information

• Purity: 95%