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

• ChemBase ID: 223103
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C17H21N3O4/c1-11(2)15(17(23)24-3)19-14(21)8-9-20-10-18-13-7-5-4-6-12(13)16(20)22/h4-7,10-11,15H,8-9H2,1-3H3,(H,19,21)/t15-/m0/s1
• InChIKey: HPYNDZOIOVWVRP-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279013
• PubChem CID: 45490695

CALCULATED PROPERTIES

• Acid pKa: 12.033596
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1578796
• LogD (pH = 7.4): 1.160245
• Log P: 1.1602842
• Molar Refractivity: 89.6422 cm^3
• Polarizability: 33.58139 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