3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 180993
• Molecular Formular: C28H31NO8S
• Molecular Mass: 541.61264
• Monoisotopic Mass: 541.17703796
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)C(NC(=O)OC(C)(C)C)CCSC)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: CSCCC(C(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H31NO8S/c1-16-24(17-6-9-21-23(14-17)34-12-11-33-21)25(30)19-8-7-18(15-22(19)35-16)36-26(31)20(10-13-38-5)29-27(32)37-28(2,3)4/h6-9,14-15,20H,10-13H2,1-5H3,(H,29,32)
• InChIKey: LSQQSYOPAOFVGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164236903
• PubChem CID: 3807776

CALCULATED PROPERTIES

• Acid pKa: 12.865791
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.4481945
• LogD (pH = 7.4): 4.4481936
• Log P: 4.4481945
• Molar Refractivity: 143.4644 cm^3
• Polarizability: 55.588467 Å^3
• Polar Surface Area: 109.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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