methyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C13H21F2NO6S — CID 164682417

IUPACmethyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C(F)(F)SCC(NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C13H21F2NO6S/c1-6-21-10(18)13(14,15)23-7-8(9(17)20-5)16-11(19)22-12(2,3)4/h8H,6-7H2,1-5H3,(H,16,19)
InChIKeyIRWIAUYVYXMKIB-UHFFFAOYSA-N
MW357.38 g/mol
LogP1.94
Rot. Bonds7

About methyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 164682417) has the molecular formula C13H21F2NO6S and a molecular weight of 357.38 g/mol. Its IUPAC name is methyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID164682417
Molecular FormulaC13H21F2NO6S
Molecular Weight357.38 g/mol
Exact Mass357.11
IUPAC Namemethyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C(F)(F)SCC(NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C13H21F2NO6S/c1-6-21-10(18)13(14,15)23-7-8(9(17)20-5)16-11(19)22-12(2,3)4/h8H,6-7H2,1-5H3,(H,16,19)
InChIKeyIRWIAUYVYXMKIB-UHFFFAOYSA-N
XLogP1.94
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

Ethyl 2-[(tert-butoxycarbonyl)amino]-3-[(2-ethoxy-2-oxoethyl)sulfanyl]propanoate
CID 2765842
(2R)-2-(((tert-butoxy)carbonyl)amino)-3-((trifluoromethyl)sulfanyl)propanoic acid
CID 121604334
N-Boc-L-cysteine ethyl ester
CID 7068955
methyl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(methylsulfanyl)propanoate
CID 11054039
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfanyl)propanoate
CID 20788864
methyl (2R)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 132515376
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propanoate
CID 132515377
methyl (2R)-3-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 132515378
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfanyl)propanoate
CID 132515379
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)propanoate
CID 132515380
Methyl 3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 164682414
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propanoate
CID 164682415

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 164682417) is methyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)C(F)(F)SCC(NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is IRWIAUYVYXMKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO6S/c1-6-21-10(18)13(14,15)23-7-8(9(17)20-5)16-11(19)22-12(2,3)4/h8H,6-7H2,1-5H3,(H,16,19).
What are the key properties of methyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 357.38 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 164682417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).