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

• ChemBase ID: 222837
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)N[C@H](C(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)CCn1cnc2c(c1=O)cccc2)CC(C)C
• InChI: InChI=1S/C18H23N3O4/c1-12(2)10-15(18(24)25-3)20-16(22)8-9-21-11-19-14-7-5-4-6-13(14)17(21)23/h4-7,11-12,15H,8-10H2,1-3H3,(H,20,22)/t15-/m0/s1
• InChIKey: BGJTZMKGHDSRAY-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278747
• PubChem CID: 32045982

CALCULATED PROPERTIES

• Acid pKa: 12.128809
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5244945
• LogD (pH = 7.4): 1.5268615
• Log P: 1.5268991
• Molar Refractivity: 94.3202 cm^3
• Polarizability: 35.413826 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