methyl (2S)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate

C8H12F3NO3S — CID 11529009

IUPACmethyl (2S)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3S/c1-15-6(13)5(3-4-16-2)12-7(14)8(9,10)11/h5H,3-4H2,1-2H3,(H,12,14)/t5-/m0/s1
InChIKeyGRAAOQUKOGOXJR-YFKPBYRVSA-N
MW259.25 g/mol
LogP0.96
Rot. Bonds5

About methyl (2S)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate

methyl (2S)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 11529009) has the molecular formula C8H12F3NO3S and a molecular weight of 259.25 g/mol. Its IUPAC name is methyl (2S)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID11529009
Molecular FormulaC8H12F3NO3S
Molecular Weight259.25 g/mol
Exact Mass259.05
IUPAC Namemethyl (2S)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3S/c1-15-6(13)5(3-4-16-2)12-7(14)8(9,10)11/h5H,3-4H2,1-2H3,(H,12,14)/t5-/m0/s1
InChIKeyGRAAOQUKOGOXJR-YFKPBYRVSA-N
XLogP0.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,S-Diacetyl-L-cysteine methyl ester
CID 88148
methyl (2S)-2-acetamido-4-(methylsulfanyl)butanoate
CID 7010507
methyl (2S)-2-formamido-4-(methylsulfanyl)butanoate
CID 49858229
N-acetylmethioninate
CID 6991985
S-methyl-N-acetyl-L-cysteine methylester
CID 13059384
L-Methionine, N-(trifluoroacetyl)-, butyl ester
CID 520053
N-propanoyl-L-methioninate
CID 40561906
Methyl 2-[(2-methoxy-2-oxoacetyl)amino]-4-methylsulfanylbutanoate
CID 44322884
ethyl (2S)-2-[(2S)-2-aminopropanamido]-4-(methylsulfanyl)butanoate
CID 44390844
methyl (2R)-3-methylsulfanyl-2-(propanoylamino)propanoate
CID 145981367
N-Trifluoroacetyl-L-cysteine methyl ester
CID 2776915
(2S)-4-(methylsulfanyl)-2-(trifluoroacetamido)butanoic acid
CID 14877186

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of methyl (2S)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 11529009) is methyl (2S)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for methyl (2S)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for methyl (2S)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate is COC(=O)[C@H](CCSC)NC(=O)C(F)(F)F.
What is the InChIKey of methyl (2S)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is GRAAOQUKOGOXJR-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12F3NO3S/c1-15-6(13)5(3-4-16-2)12-7(14)8(9,10)11/h5H,3-4H2,1-2H3,(H,12,14)/t5-/m0/s1.
What are the key properties of methyl (2S)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
methyl (2S)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 259.25 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 11529009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).