2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 197304
• Molecular Formular: C22H21NO6S
• Molecular Mass: 427.47024
• Monoisotopic Mass: 427.1089584
• SMILES: o1c2cc(OC(=O)[C@@H](NC(=O)OCc3ccccc3)CCSC)ccc2ccc1=O
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C22H21NO6S/c1-30-12-11-18(23-22(26)27-14-15-5-3-2-4-6-15)21(25)28-17-9-7-16-8-10-20(24)29-19(16)13-17/h2-10,13,18H,11-12,14H2,1H3,(H,23,26)/t18-/m0/s1
• InChIKey: QEYMZICNDBICLO-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164253214
• PubChem CID: 1750849

CALCULATED PROPERTIES

• Acid pKa: 12.913031
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8492942
• LogD (pH = 7.4): 3.849293
• Log P: 3.8492942
• Molar Refractivity: 113.3033 cm^3
• Polarizability: 43.913216 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds