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

C11H11F2NO3S — CID 54990911

IUPAC(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)CSc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C11H11F2NO3S/c1-6(11(16)17)14-10(15)5-18-7-2-3-8(12)9(13)4-7/h2-4,6H,5H2,1H3,(H,14,15)(H,16,17)/t6-/m1/s1
InChIKeyBSXFSNNJDVTQFW-ZCFIWIBFSA-N
MW275.28 g/mol
LogP1.65
Rot. Bonds5

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

(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid (PubChem CID 54990911) has the molecular formula C11H11F2NO3S and a molecular weight of 275.28 g/mol. Its IUPAC name is (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid
PubChem CID54990911
Molecular FormulaC11H11F2NO3S
Molecular Weight275.28 g/mol
Exact Mass275.04
IUPAC Name(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)CSc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C11H11F2NO3S/c1-6(11(16)17)14-10(15)5-18-7-2-3-8(12)9(13)4-7/h2-4,6H,5H2,1H3,(H,14,15)(H,16,17)/t6-/m1/s1
InChIKeyBSXFSNNJDVTQFW-ZCFIWIBFSA-N
XLogP1.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 79011227
(2S)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107821669
2-(3,4-difluorophenyl)sulfanyl-N-methylacetamide
CID 60665693
(2R)-4-amino-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-oxobutanoic acid
CID 107820976
(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoic acid
CID 99779679
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
2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoic acid
CID 43241779
N-[1-(3,4-difluorophenyl)ethyl]-2-phenylsulfanylacetamide
CID 51150831
2-(3,4-difluorophenyl)sulfanyl-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 7737232
(2S)-2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid
CID 61131663
N-[(1S)-1-(1-adamantyl)ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide
CID 7737036

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid (CID 54990911) is (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid is 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]propanoic acid?
The InChIKey is BSXFSNNJDVTQFW-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H11F2NO3S/c1-6(11(16)17)14-10(15)5-18-7-2-3-8(12)9(13)4-7/h2-4,6H,5H2,1H3,(H,14,15)(H,16,17)/t6-/m1/s1.
What are the key properties of (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid?
(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid has a molecular weight of 275.28 g/mol, XLogP of 1.65, 5 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]propanoic acid is sourced from PubChem (CID 54990911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).