2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid

C11H11Cl2NO3S — CID 64583085

IUPAC2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid
SMILESCC(=O)NC(CSc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C11H11Cl2NO3S/c1-6(15)14-9(11(16)17)5-18-10-4-7(12)2-3-8(10)13/h2-4,9H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyVFQDEECXYWPVJF-UHFFFAOYSA-N
MW308.19 g/mol
LogP2.67
Rot. Bonds5

About 2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid

2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid (PubChem CID 64583085) has the molecular formula C11H11Cl2NO3S and a molecular weight of 308.19 g/mol. Its IUPAC name is 2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid
PubChem CID64583085
Molecular FormulaC11H11Cl2NO3S
Molecular Weight308.19 g/mol
Exact Mass306.98
IUPAC Name2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid
SMILESCC(=O)NC(CSc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C11H11Cl2NO3S/c1-6(15)14-9(11(16)17)5-18-10-4-7(12)2-3-8(10)13/h2-4,9H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyVFQDEECXYWPVJF-UHFFFAOYSA-N
XLogP2.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.19
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-acetamido-3-(5-chloro-2-cyanophenyl)sulfanylpropanoic acid
CID 107775382
2-acetamido-3-(4-chloro-2-cyanophenyl)sulfanylpropanoic acid
CID 107768563
2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
CID 43238522
2-acetamido-3-(4-amino-2-chlorophenyl)sulfanylpropanoic acid
CID 64583287
(2R)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107822998
(2S)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]hexanoic acid
CID 107144440
2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4-dichloro-N-hydroxybenzeneamine oxide
CID 163123903
4-(2,5-dichlorophenyl)sulfanyl-2-(methylamino)butanoic acid
CID 63033407
2-acetamido-3-(4-amino-3-chlorophenyl)sulfanylpropanoic acid
CID 79149694
2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
CID 64583484
3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoic acid
CID 64915120
methyl (3R)-4-(2,5-dichlorophenyl)sulfanyl-3-hydroxybutanoate
CID 111753440

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid (CID 64583085) is 2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid is CC(=O)NC(CSc1cc(Cl)ccc1Cl)C(=O)O.
What is the InChIKey of 2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid?
The InChIKey is VFQDEECXYWPVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO3S/c1-6(15)14-9(11(16)17)5-18-10-4-7(12)2-3-8(10)13/h2-4,9H,5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid?
2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid has a molecular weight of 308.19 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 64583085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).