methyl (2S)-2-[3-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)propanamido]-4-(methylsulfanyl)butanoate

• ChemBase ID: 222935
• Molecular Formular: C19H25N3O6S
• Molecular Mass: 423.4833
• Monoisotopic Mass: 423.14640654
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CCC(=O)N[C@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)CCn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C19H25N3O6S/c1-26-15-9-12-14(10-16(15)27-2)20-11-22(18(12)24)7-5-17(23)21-13(6-8-29-4)19(25)28-3/h9-11,13H,5-8H2,1-4H3,(H,21,23)/t13-/m0/s1
• InChIKey: GDYCFNCYWRHCIH-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[3-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)propanamido]-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl (2S)-2-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanamido]-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164278845
• PubChem CID: 45490581

CALCULATED PROPERTIES

• Acid pKa: 11.622184
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.60786116
• LogD (pH = 7.4): 0.608839
• Log P: 0.6088748
• Molar Refractivity: 110.6617 cm^3
• Polarizability: 41.740627 Å^3
• Polar Surface Area: 106.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds