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

C13H15F3N2O4S — CID 2026560

IUPAC(2S)-4-methylsulfanyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
SMILESCSCC[C@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C13H15F3N2O4S/c1-23-7-6-10(11(19)20)18-12(21)17-8-2-4-9(5-3-8)22-13(14,15)16/h2-5,10H,6-7H2,1H3,(H,19,20)(H2,17,18,21)/t10-/m0/s1
InChIKeyNIRUOVUTNPIHJE-JTQLQIEISA-N
MW352.33 g/mol
LogP2.91
Rot. Bonds7

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

(2S)-4-methylsulfanyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid (PubChem CID 2026560) has the molecular formula C13H15F3N2O4S and a molecular weight of 352.33 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
PubChem CID2026560
Molecular FormulaC13H15F3N2O4S
Molecular Weight352.33 g/mol
Exact Mass352.07
IUPAC Name(2S)-4-methylsulfanyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
SMILESCSCC[C@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C13H15F3N2O4S/c1-23-7-6-10(11(19)20)18-12(21)17-8-2-4-9(5-3-8)22-13(14,15)16/h2-5,10H,6-7H2,1H3,(H,19,20)(H2,17,18,21)/t10-/m0/s1
InChIKeyNIRUOVUTNPIHJE-JTQLQIEISA-N
XLogP2.91
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-2-[3-(3,4-Dimethoxy-phenyl)-ureido]-4-methylsulfanyl-butyric acid
CID 2009112
(S)-2-[3-(3,4-Dimethoxy-phenyl)-ureido]-4-methylsulfanyl-butyric acid methyl ester
CID 2016178
N-Acetylmethionine 4-(acetylamino)phenyl ester
CID 10041933
N-[(3-chloro-4-methoxyphenyl)carbamoyl]-L-methionine
CID 664290
methyl (2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoate
CID 664767
Ethyl 5-oxo-6-{2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl}thiomorpholine-3-carboxylate
CID 2732930
(S)-4-Methylsulfanyl-2-[3-(4-phenoxy-phenyl)-ureido]-butyric acid
CID 7524063
(S)-methyl 2-(3-(4-methoxyphenyl)ureido)-3-methylbutanoate
CID 663577
(S)-methyl 2-(3-(4-methoxyphenyl)ureido)-4-(methylthio)butanoate
CID 664794
(2S)-3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]butanoic acid
CID 664391
(S)-2-[3-(4-Ethoxy-phenyl)-ureido]-4-methylsulfanyl-butyric acid methyl ester
CID 2002341
(S)-2-[3-(2,4-Dimethoxy-phenyl)-ureido]-4-methylsulfanyl-butyric acid methyl ester
CID 2036330

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid (CID 2026560) is (2S)-4-methylsulfanyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid is CSCC[C@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid?
The InChIKey is NIRUOVUTNPIHJE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15F3N2O4S/c1-23-7-6-10(11(19)20)18-12(21)17-8-2-4-9(5-3-8)22-13(14,15)16/h2-5,10H,6-7H2,1H3,(H,19,20)(H2,17,18,21)/t10-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid?
(2S)-4-methylsulfanyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid has a molecular weight of 352.33 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 2026560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).