3-(carbamoylamino)-3-(2-methylphenyl)propanoic acid

• ChemBase ID: 255270
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: C(CC(=O)O)(NC(=O)N)c1c(C)cccc1
• Canonical SMILES: OC(=O)CC(c1ccccc1C)NC(=O)N
• InChI: InChI=1S/C11H14N2O3/c1-7-4-2-3-5-8(7)9(6-10(14)15)13-11(12)16/h2-5,9H,6H2,1H3,(H,14,15)(H3,12,13,16)
• InChIKey: JAGHAYFBBUXGSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carbamoylamino)-3-(2-methylphenyl)propanoic acid
• IUPAC Traditional name: 3-(carbamoylamino)-3-(2-methylphenyl)propanoic acid
• Synonyms: 3-[(aminocarbonyl)amino]-3-(2-methylphenyl)propanoic acid

Database IDs

• MDL Number: MFCD09971512
• PubChem SID: 164311180
• PubChem CID: 42884910

CALCULATED PROPERTIES

• Acid pKa: 4.4874563
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.17899242
• LogD (pH = 7.4): -1.9465972
• Log P: 0.8724998
• Molar Refractivity: 58.1473 cm^3
• Polarizability: 22.352118 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.798

Product Information

• Purity: 95%