2-acetamido-3-(4-chloro-2-cyanophenyl)sulfanylpropanoic acid

C12H11ClN2O3S — CID 107768563

IUPAC2-acetamido-3-(4-chloro-2-cyanophenyl)sulfanylpropanoic acid
SMILESCC(=O)NC(CSc1ccc(Cl)cc1C#N)C(=O)O
InChIInChI=1S/C12H11ClN2O3S/c1-7(16)15-10(12(17)18)6-19-11-3-2-9(13)4-8(11)5-14/h2-4,10H,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyALYRJLLUYUBHBI-UHFFFAOYSA-N
MW298.75 g/mol
LogP1.89
Rot. Bonds5

About 2-acetamido-3-(4-chloro-2-cyanophenyl)sulfanylpropanoic acid

2-acetamido-3-(4-chloro-2-cyanophenyl)sulfanylpropanoic acid (PubChem CID 107768563) has the molecular formula C12H11ClN2O3S and a molecular weight of 298.75 g/mol. Its IUPAC name is 2-acetamido-3-(4-chloro-2-cyanophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-chloro-2-cyanophenyl)sulfanylpropanoic acid
PubChem CID107768563
Molecular FormulaC12H11ClN2O3S
Molecular Weight298.75 g/mol
Exact Mass298.02
IUPAC Name2-acetamido-3-(4-chloro-2-cyanophenyl)sulfanylpropanoic acid
SMILESCC(=O)NC(CSc1ccc(Cl)cc1C#N)C(=O)O
InChIInChI=1S/C12H11ClN2O3S/c1-7(16)15-10(12(17)18)6-19-11-3-2-9(13)4-8(11)5-14/h2-4,10H,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyALYRJLLUYUBHBI-UHFFFAOYSA-N
XLogP1.89
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-acetamido-3-(5-chloro-2-cyanophenyl)sulfanylpropanoic acid
CID 107775382
2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid
CID 64583085
2-acetamido-3-(5-chloro-2-cyanophenoxy)propanoic acid
CID 113277242
2-acetamido-3-(4-amino-2-chlorophenyl)sulfanylpropanoic acid
CID 64583287
(2R)-2-acetamido-3-(2-cyano-3-fluorophenyl)sulfanylpropanoic acid
CID 107775179
2-acetamido-3-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid
CID 107768532
(2S)-2-acetamido-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpropanoic acid
CID 27058985
2-acetamido-3-[1-(4-chlorophenyl)-2-nitroethyl]sulfanylpropanoic acid
CID 4737753
2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
CID 64583484
2-acetamido-3-(4-amino-3-chlorophenyl)sulfanylpropanoic acid
CID 79149694
2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489
2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4-dichloro-N-hydroxybenzeneamine oxide
CID 163123903

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-chloro-2-cyanophenyl)sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-(4-chloro-2-cyanophenyl)sulfanylpropanoic acid (CID 107768563) is 2-acetamido-3-(4-chloro-2-cyanophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-(4-chloro-2-cyanophenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-(4-chloro-2-cyanophenyl)sulfanylpropanoic acid is CC(=O)NC(CSc1ccc(Cl)cc1C#N)C(=O)O.
What is the InChIKey of 2-acetamido-3-(4-chloro-2-cyanophenyl)sulfanylpropanoic acid?
The InChIKey is ALYRJLLUYUBHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3S/c1-7(16)15-10(12(17)18)6-19-11-3-2-9(13)4-8(11)5-14/h2-4,10H,6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-acetamido-3-(4-chloro-2-cyanophenyl)sulfanylpropanoic acid?
2-acetamido-3-(4-chloro-2-cyanophenyl)sulfanylpropanoic acid has a molecular weight of 298.75 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-chloro-2-cyanophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 107768563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).