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

• ChemBase ID: 223053
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)N[C@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C17H21N3O4S/c1-24-17(23)14(8-10-25-2)19-15(21)7-9-20-11-18-13-6-4-3-5-12(13)16(20)22/h3-6,11,14H,7-10H2,1-2H3,(H,19,21)/t14-/m0/s1
• InChIKey: LYYLLAINFCQINH-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278963
• PubChem CID: 45490662

CALCULATED PROPERTIES

• Acid pKa: 12.044983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9218127
• LogD (pH = 7.4): 0.92417824
• Log P: 0.92421734
• Molar Refractivity: 97.7353 cm^3
• Polarizability: 36.64654 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds