(2R)-3-benzylsulfanyl-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid

C16H16F3NO2S2 — CID 91508137

IUPAC(2R)-3-benzylsulfanyl-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid
SMILESO=C(O)[C@H](CSCc1ccccc1)N(CC(F)(F)F)c1cccs1
InChIInChI=1S/C16H16F3NO2S2/c17-16(18,19)11-20(14-7-4-8-24-14)13(15(21)22)10-23-9-12-5-2-1-3-6-12/h1-8,13H,9-11H2,(H,21,22)/t13-/m0/s1
InChIKeyCPXGAHDAWJBKKX-ZDUSSCGKSA-N
MW375.44 g/mol
LogP4.50
Rot. Bonds8

About (2R)-3-benzylsulfanyl-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid

(2R)-3-benzylsulfanyl-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid (PubChem CID 91508137) has the molecular formula C16H16F3NO2S2 and a molecular weight of 375.44 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-benzylsulfanyl-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid
PubChem CID91508137
Molecular FormulaC16H16F3NO2S2
Molecular Weight375.44 g/mol
Exact Mass375.06
IUPAC Name(2R)-3-benzylsulfanyl-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid
SMILESO=C(O)[C@H](CSCc1ccccc1)N(CC(F)(F)F)c1cccs1
InChIInChI=1S/C16H16F3NO2S2/c17-16(18,19)11-20(14-7-4-8-24-14)13(15(21)22)10-23-9-12-5-2-1-3-6-12/h1-8,13H,9-11H2,(H,21,22)/t13-/m0/s1
InChIKeyCPXGAHDAWJBKKX-ZDUSSCGKSA-N
XLogP4.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 21479575
(2R)-3-benzylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]propanoic acid
CID 68862874
(2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid
CID 69474114
2-benzylsulfanyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
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2-(benzylsulfanylmethyl)-5-phenylpentanoic acid
CID 18533017
(2S)-2-[bis(3-benzylsulfanylpropyl)amino]butanedioic acid
CID 10813887
2-[2,4-difluoro-N-(2,2,2-trifluoroethyl)anilino]-3-tritylsulfanylpropanoic acid
CID 71115905
2-(benzylsulfanylmethyl)butanoic acid
CID 57071820
3-benzylsulfanyl-2-[methyl-[5-(4-phenylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]amino]propanoic acid
CID 72636463
3-benzylsulfanyl-2-methoxypropanoic acid
CID 19767847
(2S)-2-amino-3-(thiophen-2-ylmethylsulfanyl)propanoic acid
CID 36690947
2-benzylsulfanyl-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 9290006

Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzylsulfanyl-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid?
The IUPAC name of (2R)-3-benzylsulfanyl-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid (CID 91508137) is (2R)-3-benzylsulfanyl-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid.
What is the SMILES notation for (2R)-3-benzylsulfanyl-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid?
The canonical SMILES for (2R)-3-benzylsulfanyl-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid is O=C(O)[C@H](CSCc1ccccc1)N(CC(F)(F)F)c1cccs1.
What is the InChIKey of (2R)-3-benzylsulfanyl-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid?
The InChIKey is CPXGAHDAWJBKKX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16F3NO2S2/c17-16(18,19)11-20(14-7-4-8-24-14)13(15(21)22)10-23-9-12-5-2-1-3-6-12/h1-8,13H,9-11H2,(H,21,22)/t13-/m0/s1.
What are the key properties of (2R)-3-benzylsulfanyl-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid?
(2R)-3-benzylsulfanyl-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid has a molecular weight of 375.44 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-benzylsulfanyl-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid is sourced from PubChem (CID 91508137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).