4,7-dimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 196002
• Molecular Formular: C21H27NO6S
• Molecular Mass: 421.50718
• Monoisotopic Mass: 421.15590859
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)C)C
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1cc(C)cc2c1c(C)cc(=O)o2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H27NO6S/c1-12-9-15-18(13(2)11-17(23)26-15)16(10-12)27-19(24)14(7-8-29-6)22-20(25)28-21(3,4)5/h9-11,14H,7-8H2,1-6H3,(H,22,25)/t14-/m0/s1
• InChIKey: FAPQPLWUMQUBSY-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 4,7-dimethyl-2-oxochromen-5-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164251912
• PubChem CID: 1799849

CALCULATED PROPERTIES

• Acid pKa: 13.081328
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9915967
• LogD (pH = 7.4): 3.991596
• Log P: 3.9915967
• Molar Refractivity: 111.8195 cm^3
• Polarizability: 43.468224 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