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

• ChemBase ID: 197065
• Molecular Formular: C19H23NO6S
• Molecular Mass: 393.45402
• Monoisotopic Mass: 393.12460846
• SMILES: C(=O)(N[C@H](C(=O)Oc1cc2oc(=O)ccc2cc1)CCSC)OC(C)(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H23NO6S/c1-19(2,3)26-18(23)20-14(9-10-27-4)17(22)24-13-7-5-12-6-8-16(21)25-15(12)11-13/h5-8,11,14H,9-10H2,1-4H3,(H,20,23)/t14-/m0/s1
• InChIKey: SQCZYILTBISRRS-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252975
• PubChem CID: 1750279

CALCULATED PROPERTIES

• Acid pKa: 12.947538
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1787808
• LogD (pH = 7.4): 3.1787796
• Log P: 3.1787808
• Molar Refractivity: 102.4963 cm^3
• Polarizability: 39.87457 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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