4,8-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 195853
• Molecular Formular: C21H27NO6S
• Molecular Mass: 421.50718
• Monoisotopic Mass: 421.15590859
• SMILES: c12c(c(cc(=O)o2)C)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H27NO6S/c1-12-11-17(23)27-18-13(2)16(8-7-14(12)18)26-19(24)15(9-10-29-6)22-20(25)28-21(3,4)5/h7-8,11,15H,9-10H2,1-6H3,(H,22,25)/t15-/m0/s1
• InChIKey: BWDGZFMVZRVRPZ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 4,8-dimethyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164251763
• PubChem CID: 1799530

CALCULATED PROPERTIES

• Acid pKa: 13.080959
• 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: 43.468163 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