2-methyl-2-{[(prop-2-en-1-yl)carbamoyl]amino}propanoic acid

• ChemBase ID: 262290
• Molecular Formular: C8H14N2O3
• Molecular Mass: 186.20836
• Monoisotopic Mass: 186.10044232
• SMILES: C(=O)(NC(C(=O)O)(C)C)NCC=C
• Canonical SMILES: C=CCNC(=O)NC(C(=O)O)(C)C
• InChI: InChI=1S/C8H14N2O3/c1-4-5-9-7(13)10-8(2,3)6(11)12/h4H,1,5H2,2-3H3,(H,11,12)(H2,9,10,13)
• InChIKey: KQRQIWUYGRYSIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-{[(prop-2-en-1-yl)carbamoyl]amino}propanoic acid
• IUPAC Traditional name: 2-methyl-2-{[(prop-2-en-1-yl)carbamoyl]amino}propanoic acid
• Synonyms: 2-methyl-2-[(prop-2-en-1-ylcarbamoyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD09941258
• PubChem SID: 164318200
• PubChem CID: 24702121

CALCULATED PROPERTIES

• Acid pKa: 4.0896506
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.1293421
• LogD (pH = 7.4): -2.8111346
• Log P: 0.29428154
• Molar Refractivity: 47.3905 cm^3
• Polarizability: 18.157825 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 0.792

Product Information

• Purity: 95%