methyl (2S)-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]propanoate

• ChemBase ID: 222591
• Molecular Formular: C14H15N3O4
• Molecular Mass: 289.2866
• Monoisotopic Mass: 289.10625598
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N[C@H](C(=O)OC)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)Cn1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C14H15N3O4/c1-9(14(20)21-2)16-12(18)7-17-8-15-11-6-4-3-5-10(11)13(17)19/h3-6,8-9H,7H2,1-2H3,(H,16,18)/t9-/m0/s1
• InChIKey: XMDBBDDPAFCUOU-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]propanoate
• IUPAC Traditional name: methyl (2S)-2-[2-(4-oxoquinazolin-3-yl)acetamido]propanoate

Database IDs

• PubChem SID: 164278501
• PubChem CID: 9535886

CALCULATED PROPERTIES

• Acid pKa: 11.730773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.034638394
• LogD (pH = 7.4): 0.035743922
• Log P: 0.035776228
• Molar Refractivity: 75.9472 cm^3
• Polarizability: 28.093231 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds