3-methyl-2-[(quinazolin-4-yl)amino]butanoic acid

• ChemBase ID: 311723
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: c1(NC(C(=O)O)C(C)C)c2c(ncn1)cccc2
• Canonical SMILES: CC(C(C(=O)O)Nc1ncnc2c1cccc2)C
• InChI: InChI=1S/C13H15N3O2/c1-8(2)11(13(17)18)16-12-9-5-3-4-6-10(9)14-7-15-12/h3-8,11H,1-2H3,(H,17,18)(H,14,15,16)
• InChIKey: LHNBRZQJEHYCGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-[(quinazolin-4-yl)amino]butanoic acid
• IUPAC Traditional name: 3-methyl-2-(quinazolin-4-ylamino)butanoic acid
• Synonyms: N-4-quinazolinylvaline

Database IDs

• MDL Number: MFCD02322963

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.84371126
• LogD (pH = 7.4): -0.72369653
• Log P: 1.2981032
• Molar Refractivity: 68.8819 cm^3
• Polarizability: 26.899433 Å^3
• Polar Surface Area: 75.11 Å^2