methyl 2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)propanamido]benzoate

• ChemBase ID: 213019
• Molecular Formular: C19H17N3O5
• Molecular Mass: 367.35538
• Monoisotopic Mass: 367.11682066
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)Nc1c(C(=O)OC)cccc1)C
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)C
• InChI: InChI=1S/C19H17N3O5/c1-11(16(23)20-15-10-6-4-8-13(15)18(25)27-2)22-17(24)12-7-3-5-9-14(12)21-19(22)26/h3-11H,1-2H3,(H,20,23)(H,21,26)/t11-/m0/s1
• InChIKey: GPZIOBNCFQEFCQ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)propanamido]benzoate
• IUPAC Traditional name: methyl 2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanamido]benzoate

Database IDs

• PubChem SID: 164268929
• PubChem CID: 8015817

CALCULATED PROPERTIES

• Acid pKa: 11.188429
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7551491
• LogD (pH = 7.4): 3.7550824
• Log P: 3.75515
• Molar Refractivity: 99.5539 cm^3
• Polarizability: 36.27871 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds