(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid

C13H15F2NO3S — CID 79011227

IUPAC(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CSc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C13H15F2NO3S/c1-7(2)12(13(18)19)16-11(17)6-20-8-3-4-9(14)10(15)5-8/h3-5,7,12H,6H2,1-2H3,(H,16,17)(H,18,19)/t12-/m1/s1
InChIKeyZBVQUEGDYTWHGM-GFCCVEGCSA-N
MW303.33 g/mol
LogP2.28
Rot. Bonds6

About (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid

(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid (PubChem CID 79011227) has the molecular formula C13H15F2NO3S and a molecular weight of 303.33 g/mol. Its IUPAC name is (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
PubChem CID79011227
Molecular FormulaC13H15F2NO3S
Molecular Weight303.33 g/mol
Exact Mass303.07
IUPAC Name(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CSc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C13H15F2NO3S/c1-7(2)12(13(18)19)16-11(17)6-20-8-3-4-9(14)10(15)5-8/h3-5,7,12H,6H2,1-2H3,(H,16,17)(H,18,19)/t12-/m1/s1
InChIKeyZBVQUEGDYTWHGM-GFCCVEGCSA-N
XLogP2.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 54990911
(2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 79011185
(2S)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107821669
(2R)-4-amino-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-oxobutanoic acid
CID 107820976
2-(3,4-difluorophenyl)sulfanyl-N-methylacetamide
CID 60665693
(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoic acid
CID 99779679
(2R)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]butanoic acid
CID 119368167
(2R)-2-[3-(3,4-difluorophenyl)propanoylamino]-3-methylbutanoic acid
CID 79010917
3-(3,4-difluorophenyl)sulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)propanamide
CID 79253214
(2R)-2-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 92924453
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide
CID 7737211
2-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103716336

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid (CID 79011227) is (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)CSc1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid?
The InChIKey is ZBVQUEGDYTWHGM-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H15F2NO3S/c1-7(2)12(13(18)19)16-11(17)6-20-8-3-4-9(14)10(15)5-8/h3-5,7,12H,6H2,1-2H3,(H,16,17)(H,18,19)/t12-/m1/s1.
What are the key properties of (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid?
(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid has a molecular weight of 303.33 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 79011227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).