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

• ChemBase ID: 222703
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N[C@H](C(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)Cn1cnc2c(c1=O)cccc2)CC(C)C
• InChI: InChI=1S/C17H21N3O4/c1-11(2)8-14(17(23)24-3)19-15(21)9-20-10-18-13-7-5-4-6-12(13)16(20)22/h4-7,10-11,14H,8-9H2,1-3H3,(H,19,21)/t14-/m0/s1
• InChIKey: ZANZTSMJBDNPHN-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278613
• PubChem CID: 8105844

CALCULATED PROPERTIES

• Acid pKa: 11.90915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2887486
• LogD (pH = 7.4): 1.2898601
• Log P: 1.2898864
• Molar Refractivity: 89.6208 cm^3
• Polarizability: 33.58131 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds