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

• ChemBase ID: 221969
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N[C@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C16H19N3O4S/c1-23-16(22)13(7-8-24-2)18-14(20)9-19-10-17-12-6-4-3-5-11(12)15(19)21/h3-6,10,13H,7-9H2,1-2H3,(H,18,20)/t13-/m0/s1
• InChIKey: XCOWZQOCLRWTKI-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277879
• PubChem CID: 9530007

CALCULATED PROPERTIES

• Acid pKa: 11.825189
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6860668
• LogD (pH = 7.4): 0.6871758
• Log P: 0.6872046
• Molar Refractivity: 93.0359 cm^3
• Polarizability: 34.8153 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