(2R)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]butanoic acid

C14H16F3NO3S — CID 119368167

IUPAC(2R)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)CSc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C14H16F3NO3S/c1-8(2)12(13(20)21)18-11(19)7-22-10-5-3-4-9(6-10)14(15,16)17/h3-6,8,12H,7H2,1-2H3,(H,18,19)(H,20,21)/t12-/m1/s1
InChIKeyFVXFRUOYQJZQNP-GFCCVEGCSA-N
MW335.35 g/mol
LogP3.02
Rot. Bonds6

About (2R)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]butanoic acid

(2R)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]butanoic acid (PubChem CID 119368167) has the molecular formula C14H16F3NO3S and a molecular weight of 335.35 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]butanoic acid
PubChem CID119368167
Molecular FormulaC14H16F3NO3S
Molecular Weight335.35 g/mol
Exact Mass335.08
IUPAC Name(2R)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)CSc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C14H16F3NO3S/c1-8(2)12(13(20)21)18-11(19)7-22-10-5-3-4-9(6-10)14(15,16)17/h3-6,8,12H,7H2,1-2H3,(H,18,19)(H,20,21)/t12-/m1/s1
InChIKeyFVXFRUOYQJZQNP-GFCCVEGCSA-N
XLogP3.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2575823
N-(propan-2-ylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2591950
3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
CID 43238852
N-[1-(4-fluorophenyl)ethyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 17444667
(2R)-2-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 92924453
2-[3-(trifluoromethyl)phenyl]sulfanylacetohydrazide
CID 60651104
N-[(1S)-1-(1-adamantyl)ethyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 7484677
(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 79011227
(2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 79011185
3-methyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid
CID 119169773
N-(2-propan-2-ylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 7965138
N-(4-acetamidophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 7484943

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]butanoic acid (CID 119368167) is (2R)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]butanoic acid is CC(C)[C@@H](NC(=O)CSc1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]butanoic acid?
The InChIKey is FVXFRUOYQJZQNP-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H16F3NO3S/c1-8(2)12(13(20)21)18-11(19)7-22-10-5-3-4-9(6-10)14(15,16)17/h3-6,8,12H,7H2,1-2H3,(H,18,19)(H,20,21)/t12-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]butanoic acid?
(2R)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]butanoic acid has a molecular weight of 335.35 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]butanoic acid is sourced from PubChem (CID 119368167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).