2-amino-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid

C11H12ClFN2O3S — CID 43385247

IUPAC2-amino-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESNC(CSCC(=O)Nc1ccc(F)cc1Cl)C(=O)O
InChIInChI=1S/C11H12ClFN2O3S/c12-7-3-6(13)1-2-9(7)15-10(16)5-19-4-8(14)11(17)18/h1-3,8H,4-5,14H2,(H,15,16)(H,17,18)
InChIKeyPQCGNRNWFRAGPI-UHFFFAOYSA-N
MW306.75 g/mol
LogP1.56
Rot. Bonds6

About 2-amino-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid

2-amino-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43385247) has the molecular formula C11H12ClFN2O3S and a molecular weight of 306.75 g/mol. Its IUPAC name is 2-amino-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43385247
Molecular FormulaC11H12ClFN2O3S
Molecular Weight306.75 g/mol
Exact Mass306.02
IUPAC Name2-amino-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESNC(CSCC(=O)Nc1ccc(F)cc1Cl)C(=O)O
InChIInChI=1S/C11H12ClFN2O3S/c12-7-3-6(13)1-2-9(7)15-10(16)5-19-4-8(14)11(17)18/h1-3,8H,4-5,14H2,(H,15,16)(H,17,18)
InChIKeyPQCGNRNWFRAGPI-UHFFFAOYSA-N
XLogP1.56
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 93031211
(2R)-2-amino-3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 61141294
2-amino-4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 60930352
2-amino-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385271
(2S)-2-amino-3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 107773387
2-(5-amino-2-methylphenyl)sulfanyl-N-(2-chloro-4-fluorophenyl)acetamide
CID 79130440
2-amino-3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385259
(2S)-2-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 83195208
N-(2-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetamide
CID 7810086
N-(2-chloro-4-fluorophenyl)-2-(2,4-dimethylphenyl)sulfanylacetamide
CID 2708633
(2S)-2-amino-3-[3-(2-chloroanilino)-3-oxopropyl]sulfanylpropanoic acid
CID 107773489
5-(2-chloro-4-fluoroanilino)-3-methyl-5-oxopentanoic acid
CID 62964348

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid (CID 43385247) is 2-amino-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid is NC(CSCC(=O)Nc1ccc(F)cc1Cl)C(=O)O.
What is the InChIKey of 2-amino-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is PQCGNRNWFRAGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2O3S/c12-7-3-6(13)1-2-9(7)15-10(16)5-19-4-8(14)11(17)18/h1-3,8H,4-5,14H2,(H,15,16)(H,17,18).
What are the key properties of 2-amino-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid?
2-amino-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 306.75 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43385247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).