(2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-N-(2-hydroxyethyl)-4-(methylsulfanyl)butanamide

• ChemBase ID: 222620
• Molecular Formular: C19H26N4O6S
• Molecular Mass: 438.49794
• Monoisotopic Mass: 438.15730557
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)NCCO)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)NCCO)NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C19H26N4O6S/c1-28-15-8-12-14(9-16(15)29-2)21-11-23(19(12)27)10-17(25)22-13(4-7-30-3)18(26)20-5-6-24/h8-9,11,13,24H,4-7,10H2,1-3H3,(H,20,26)(H,22,25)/t13-/m0/s1
• InChIKey: KKBLMFCQGDXUCD-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-N-(2-hydroxyethyl)-4-(methylsulfanyl)butanamide
• IUPAC Traditional name: (2S)-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-N-(2-hydroxyethyl)-4-(methylsulfanyl)butanamide

Database IDs

• PubChem SID: 164278530
• PubChem CID: 39378300

CALCULATED PROPERTIES

• Acid pKa: 11.782511
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.0479143
• LogD (pH = 7.4): -1.047423
• Log P: -1.0474006
• Molar Refractivity: 114.2044 cm^3
• Polarizability: 42.83043 Å^3
• Polar Surface Area: 129.56 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds