(2S)-4-(methylsulfanyl)-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]butanoic acid

• ChemBase ID: 209522
• Molecular Formular: C15H17N3O4S
• Molecular Mass: 335.37818
• Monoisotopic Mass: 335.09397704
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C15H17N3O4S/c1-23-7-6-12(15(21)22)17-13(19)8-18-9-16-11-5-3-2-4-10(11)14(18)20/h2-5,9,12H,6-8H2,1H3,(H,17,19)(H,21,22)/t12-/m0/s1
• InChIKey: ZXIOCTZDHRACAE-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265432
• PubChem CID: 1786839

CALCULATED PROPERTIES

• Acid pKa: 3.4814932
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6010776
• LogD (pH = 7.4): -2.8751695
• Log P: 0.12948892
• Molar Refractivity: 88.2668 cm^3
• Polarizability: 32.743595 Å^3
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds