(2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate

C13H14F3N2O3S- — CID 2022284

IUPAC(2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate
SMILESCSCC[C@H](NC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)[O-]
InChIInChI=1S/C13H15F3N2O3S/c1-22-6-5-10(11(19)20)18-12(21)17-9-4-2-3-8(7-9)13(14,15)16/h2-4,7,10H,5-6H2,1H3,(H,19,20)(H2,17,18,21)/p-1/t10-/m0/s1
InChIKeyLIOIRKVULFDPGZ-JTQLQIEISA-M
MW335.33 g/mol
LogP1.70
Rot. Bonds6

About (2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate

(2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate (PubChem CID 2022284) has the molecular formula C13H14F3N2O3S- and a molecular weight of 335.33 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate
PubChem CID2022284
Molecular FormulaC13H14F3N2O3S-
Molecular Weight335.33 g/mol
Exact Mass335.07
IUPAC Name(2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate
SMILESCSCC[C@H](NC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)[O-]
InChIInChI=1S/C13H15F3N2O3S/c1-22-6-5-10(11(19)20)18-12(21)17-9-4-2-3-8(7-9)13(14,15)16/h2-4,7,10H,5-6H2,1H3,(H,19,20)(H2,17,18,21)/p-1/t10-/m0/s1
InChIKeyLIOIRKVULFDPGZ-JTQLQIEISA-M
XLogP1.70
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 7680245
(2S)-2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 94820278
(2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate
CID 2025588
(2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 34754046
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
(2R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
CID 78972964
(2R)-4-methyl-2-[[(2R)-4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]pentanoic acid
CID 27209117
bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide
CID 135183844
4-methylsulfanyl-2-[(3-nitrophenyl)carbamoylamino]butanoic acid
CID 43103608
(2S)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 92656215
(2S)-2-[[3-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 115378421
1-(1-hydroxy-3-methoxypropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 106184189

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate?
The IUPAC name of (2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate (CID 2022284) is (2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate is CSCC[C@H](NC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)[O-].
What is the InChIKey of (2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate?
The InChIKey is LIOIRKVULFDPGZ-JTQLQIEISA-M. The full InChI is InChI=1S/C13H15F3N2O3S/c1-22-6-5-10(11(19)20)18-12(21)17-9-4-2-3-8(7-9)13(14,15)16/h2-4,7,10H,5-6H2,1H3,(H,19,20)(H2,17,18,21)/p-1/t10-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate?
(2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate has a molecular weight of 335.33 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate is sourced from PubChem (CID 2022284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).