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

• ChemBase ID: 222966
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)N[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H21N3O4/c1-28-21(27)18(13-15-7-3-2-4-8-15)23-19(25)11-12-24-14-22-17-10-6-5-9-16(17)20(24)26/h2-10,14,18H,11-13H2,1H3,(H,23,25)/t18-/m0/s1
• InChIKey: GEEKAMKQPXKCAU-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278876
• PubChem CID: 39723313

CALCULATED PROPERTIES

• Acid pKa: 12.044185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9267107
• LogD (pH = 7.4): 1.9290762
• Log P: 1.9291153
• Molar Refractivity: 105.2656 cm^3
• Polarizability: 39.45854 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds