methyl (2R)-3-[(2R)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C12H14F6N2O6S — CID 102118442

IUPACmethyl (2R)-3-[(2R)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)[C@H](CSC[C@H](NC(=O)C(F)(F)F)C(=O)OC)NC(=O)C(F)(F)F
InChIInChI=1S/C12H14F6N2O6S/c1-25-7(21)5(19-9(23)11(13,14)15)3-27-4-6(8(22)26-2)20-10(24)12(16,17)18/h5-6H,3-4H2,1-2H3,(H,19,23)(H,20,24)/t5-,6-/m0/s1
InChIKeyYJMKIEZRFCEKMA-WDSKDSINSA-N
MW428.31 g/mol
LogP0.16
Rot. Bonds8

About methyl (2R)-3-[(2R)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate

methyl (2R)-3-[(2R)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 102118442) has the molecular formula C12H14F6N2O6S and a molecular weight of 428.31 g/mol. Its IUPAC name is methyl (2R)-3-[(2R)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[(2R)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID102118442
Molecular FormulaC12H14F6N2O6S
Molecular Weight428.31 g/mol
Exact Mass428.05
IUPAC Namemethyl (2R)-3-[(2R)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)[C@H](CSC[C@H](NC(=O)C(F)(F)F)C(=O)OC)NC(=O)C(F)(F)F
InChIInChI=1S/C12H14F6N2O6S/c1-25-7(21)5(19-9(23)11(13,14)15)3-27-4-6(8(22)26-2)20-10(24)12(16,17)18/h5-6H,3-4H2,1-2H3,(H,19,23)(H,20,24)/t5-,6-/m0/s1
InChIKeyYJMKIEZRFCEKMA-WDSKDSINSA-N
XLogP0.16
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2R)-3-[(2R)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate with MolForge

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Related Compounds

N,S-Diacetyl-L-cysteine methyl ester
CID 88148
S-methyl-N-acetyl-L-cysteine methylester
CID 13059384
L-Methionine, N-(trifluoroacetyl)-, butyl ester
CID 520053
(2R)-2-acetamido-3-[(E)-1,3,3-trifluoro-2-(fluoromethoxy)prop-1-enyl]sulfanylpropanoic acid
CID 154699700
(2R)-2-acetamido-3-[(2S)-1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfanylpropanoic acid
CID 154700145
methyl (2R)-3-methylsulfanyl-2-(propanoylamino)propanoate
CID 145981367
N-acetyl-S-(1,1,2,2-tetrafluoroethyl)-1-cysteine
CID 164093
N-Trifluoroacetyl-L-cysteine methyl ester
CID 2776915
S,N-diacetylcysteine monoethyl ester
CID 9837558
N-Trifluoroacetyl-L-methionine methyl ester
CID 11529009
methyl (2R)-2-acetamido-3-(trifluoromethylsulfanyl)propanoate
CID 101665140
l-Methionine, n-pentafluoropropionyl-, propyl ester
CID 13783254

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[(2R)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of methyl (2R)-3-[(2R)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 102118442) is methyl (2R)-3-[(2R)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for methyl (2R)-3-[(2R)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for methyl (2R)-3-[(2R)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate is COC(=O)[C@H](CSC[C@H](NC(=O)C(F)(F)F)C(=O)OC)NC(=O)C(F)(F)F.
What is the InChIKey of methyl (2R)-3-[(2R)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is YJMKIEZRFCEKMA-WDSKDSINSA-N. The full InChI is InChI=1S/C12H14F6N2O6S/c1-25-7(21)5(19-9(23)11(13,14)15)3-27-4-6(8(22)26-2)20-10(24)12(16,17)18/h5-6H,3-4H2,1-2H3,(H,19,23)(H,20,24)/t5-,6-/m0/s1.
What are the key properties of methyl (2R)-3-[(2R)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
methyl (2R)-3-[(2R)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 428.31 g/mol, XLogP of 0.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[(2R)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 102118442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).