2-methyl-2-[(propylcarbamoyl)amino]propanoic acid

• ChemBase ID: 262040
• Molecular Formular: C8H16N2O3
• Molecular Mass: 188.22424
• Monoisotopic Mass: 188.11609238
• SMILES: C(=O)(NC(C(=O)O)(C)C)NCCC
• Canonical SMILES: CCCNC(=O)NC(C(=O)O)(C)C
• InChI: InChI=1S/C8H16N2O3/c1-4-5-9-7(13)10-8(2,3)6(11)12/h4-5H2,1-3H3,(H,11,12)(H2,9,10,13)
• InChIKey: QVBKHFOBFVWKIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-[(propylcarbamoyl)amino]propanoic acid
• IUPAC Traditional name: 2-methyl-2-[(propylcarbamoyl)amino]propanoic acid
• Synonyms: 2-methyl-2-[(propylcarbamoyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD09737635
• PubChem SID: 164317950
• PubChem CID: 16790848

CALCULATED PROPERTIES

• Acid pKa: 4.1519237
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.9219252
• LogD (pH = 7.4): -2.6232233
• Log P: 0.44236207
• Molar Refractivity: 47.5004 cm^3
• Polarizability: 18.408453 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.076

Product Information

• Purity: 95%