methyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethylsulfanyl)propanoate

C7H7F6NO3S — CID 10494353

IUPACmethyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethylsulfanyl)propanoate
SMILESCOC(=O)[C@H](CSC(F)(F)F)NC(=O)C(F)(F)F
InChIInChI=1S/C7H7F6NO3S/c1-17-4(15)3(2-18-7(11,12)13)14-5(16)6(8,9)10/h3H,2H2,1H3,(H,14,16)/t3-/m0/s1
InChIKeyWGDAFSNJHOMDRN-VKHMYHEASA-N
MW299.19 g/mol
LogP1.46
Rot. Bonds4

About methyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethylsulfanyl)propanoate

methyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethylsulfanyl)propanoate (PubChem CID 10494353) has the molecular formula C7H7F6NO3S and a molecular weight of 299.19 g/mol. Its IUPAC name is methyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethylsulfanyl)propanoate
PubChem CID10494353
Molecular FormulaC7H7F6NO3S
Molecular Weight299.19 g/mol
Exact Mass299.01
IUPAC Namemethyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethylsulfanyl)propanoate
SMILESCOC(=O)[C@H](CSC(F)(F)F)NC(=O)C(F)(F)F
InChIInChI=1S/C7H7F6NO3S/c1-17-4(15)3(2-18-7(11,12)13)14-5(16)6(8,9)10/h3H,2H2,1H3,(H,14,16)/t3-/m0/s1
InChIKeyWGDAFSNJHOMDRN-VKHMYHEASA-N
XLogP1.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3R)-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 134916413
methyl (2S)-5-[[(2R)-1-methoxy-3-[[(2R)-3-methoxy-2-[[(4S)-5-methoxy-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 118855769
methyl (2S)-5-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 102385977
methyl 2-[(2,2,2-trifluoroacetyl)amino]heptanoate
CID 90995953
methyl 3-(4-hydroxynon-2-ynylsulfanyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 57124544
methyl 3-icos-7-yn-6-ylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 15003219
methyl (2S)-3,3,3-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 56845696
methyl (2R)-3-(4-iodophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 162568507
methyl 3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 164682414
methyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 588835
dipropan-2-yl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate
CID 14251837
methyl (2R)-4-(3,4-dichlorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 20640802

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethylsulfanyl)propanoate?
The IUPAC name of methyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethylsulfanyl)propanoate (CID 10494353) is methyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethylsulfanyl)propanoate.
What is the SMILES notation for methyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethylsulfanyl)propanoate?
The canonical SMILES for methyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethylsulfanyl)propanoate is COC(=O)[C@H](CSC(F)(F)F)NC(=O)C(F)(F)F.
What is the InChIKey of methyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethylsulfanyl)propanoate?
The InChIKey is WGDAFSNJHOMDRN-VKHMYHEASA-N. The full InChI is InChI=1S/C7H7F6NO3S/c1-17-4(15)3(2-18-7(11,12)13)14-5(16)6(8,9)10/h3H,2H2,1H3,(H,14,16)/t3-/m0/s1.
What are the key properties of methyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethylsulfanyl)propanoate?
methyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethylsulfanyl)propanoate has a molecular weight of 299.19 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethylsulfanyl)propanoate is sourced from PubChem (CID 10494353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).