(2S)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid

C12H13F2NO4S — CID 107821669

IUPAC(2S)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
SMILESO=C(CSc1ccc(F)c(F)c1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H13F2NO4S/c13-8-2-1-7(5-9(8)14)20-6-11(17)15-10(3-4-16)12(18)19/h1-2,5,10,16H,3-4,6H2,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyFGPOCFAMEJXHKK-JTQLQIEISA-N
MW305.30 g/mol
LogP1.01
Rot. Bonds7

About (2S)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid

(2S)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid (PubChem CID 107821669) has the molecular formula C12H13F2NO4S and a molecular weight of 305.30 g/mol. Its IUPAC name is (2S)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
PubChem CID107821669
Molecular FormulaC12H13F2NO4S
Molecular Weight305.30 g/mol
Exact Mass305.05
IUPAC Name(2S)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
SMILESO=C(CSc1ccc(F)c(F)c1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H13F2NO4S/c13-8-2-1-7(5-9(8)14)20-6-11(17)15-10(3-4-16)12(18)19/h1-2,5,10,16H,3-4,6H2,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyFGPOCFAMEJXHKK-JTQLQIEISA-N
XLogP1.01
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-4-hydroxybutanoic acid
CID 61244211
(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 54990911
(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
(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 79011227
(2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107821920
(2R)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107822998
4-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid
CID 61243473
(2R)-2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]pentanoic acid
CID 107563664
2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242712
2-(3,4-difluorophenyl)sulfanyl-N-methylacetamide
CID 60665693
(2S)-2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107822367

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid (CID 107821669) is (2S)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid is O=C(CSc1ccc(F)c(F)c1)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid?
The InChIKey is FGPOCFAMEJXHKK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13F2NO4S/c13-8-2-1-7(5-9(8)14)20-6-11(17)15-10(3-4-16)12(18)19/h1-2,5,10,16H,3-4,6H2,(H,15,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid?
(2S)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid has a molecular weight of 305.30 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107821669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).