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

C13H15F3N2O3S — CID 664601

IUPAC(2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
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)/t10-/m0/s1
InChIKeyLIOIRKVULFDPGZ-JTQLQIEISA-N
MW336.34 g/mol
LogP3.03
Rot. Bonds6

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

(2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid (PubChem CID 664601) has the molecular formula C13H15F3N2O3S and a molecular weight of 336.34 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
PubChem CID664601
Molecular FormulaC13H15F3N2O3S
Molecular Weight336.34 g/mol
Exact Mass336.08
IUPAC Name(2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
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)/t10-/m0/s1
InChIKeyLIOIRKVULFDPGZ-JTQLQIEISA-N
XLogP3.03
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid (CID 664601) is (2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid 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]butanoic acid?
The InChIKey is LIOIRKVULFDPGZ-JTQLQIEISA-N. 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)/t10-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid?
(2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid has a molecular weight of 336.34 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 664601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).