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

• ChemBase ID: 222323
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)Cn1cnc2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C20H19N3O4/c1-27-20(26)17(11-14-7-3-2-4-8-14)22-18(24)12-23-13-21-16-10-6-5-9-15(16)19(23)25/h2-10,13,17H,11-12H2,1H3,(H,22,24)/t17-/m0/s1
• InChIKey: OFOJEZRGGPKZIF-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278233
• PubChem CID: 25505683

CALCULATED PROPERTIES

• Acid pKa: 11.840311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6909648
• LogD (pH = 7.4): 1.6920743
• Log P: 1.6921026
• Molar Refractivity: 100.5662 cm^3
• Polarizability: 37.622414 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