2-acetamido-3-[1-(4-chlorophenyl)-2-nitroethyl]sulfanylpropanoic acid

C13H15ClN2O5S — CID 4737753

IUPAC2-acetamido-3-[1-(4-chlorophenyl)-2-nitroethyl]sulfanylpropanoic acid
SMILESCC(=O)NC(CSC(C[N+](=O)[O-])c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H15ClN2O5S/c1-8(17)15-11(13(18)19)7-22-12(6-16(20)21)9-2-4-10(14)5-3-9/h2-5,11-12H,6-7H2,1H3,(H,15,17)(H,18,19)
InChIKeyZQYQMMJRBSJPEB-UHFFFAOYSA-N
MW346.79 g/mol
LogP1.98
Rot. Bonds8

About 2-acetamido-3-[1-(4-chlorophenyl)-2-nitroethyl]sulfanylpropanoic acid

2-acetamido-3-[1-(4-chlorophenyl)-2-nitroethyl]sulfanylpropanoic acid (PubChem CID 4737753) has the molecular formula C13H15ClN2O5S and a molecular weight of 346.79 g/mol. Its IUPAC name is 2-acetamido-3-[1-(4-chlorophenyl)-2-nitroethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[1-(4-chlorophenyl)-2-nitroethyl]sulfanylpropanoic acid
PubChem CID4737753
Molecular FormulaC13H15ClN2O5S
Molecular Weight346.79 g/mol
Exact Mass346.04
IUPAC Name2-acetamido-3-[1-(4-chlorophenyl)-2-nitroethyl]sulfanylpropanoic acid
SMILESCC(=O)NC(CSC(C[N+](=O)[O-])c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H15ClN2O5S/c1-8(17)15-11(13(18)19)7-22-12(6-16(20)21)9-2-4-10(14)5-3-9/h2-5,11-12H,6-7H2,1H3,(H,15,17)(H,18,19)
InChIKeyZQYQMMJRBSJPEB-UHFFFAOYSA-N
XLogP1.98
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid
CID 64583085
(2R)-2-acetamido-3-(5-chloro-2-cyanophenyl)sulfanylpropanoic acid
CID 107775382
2-acetamido-3-(4-chloro-2-cyanophenyl)sulfanylpropanoic acid
CID 107768563
(2S)-2-acetamido-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpropanoic acid
CID 27058985
2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
CID 64583484
2-acetamido-3-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid
CID 107768532
2-acetamido-3-[1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-oxopropyl]sulfanylpropanoate
CID 4055407
2-acetamido-3-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylpropanoic acid
CID 4055211
2-acetamido-3-[4-(methylsulfamoyl)phenyl]sulfanylpropanoic acid
CID 107768491
(2R)-3-(2-hydroxy-1-phenylethyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
CID 46780010
2-acetamido-3-[(6-nitro-3-pyridinyl)sulfanyl]propanoic acid
CID 107768410
2-acetamido-3-(3,5-difluoro-2-nitrophenyl)sulfanylpropanoic acid
CID 107768586

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[1-(4-chlorophenyl)-2-nitroethyl]sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-[1-(4-chlorophenyl)-2-nitroethyl]sulfanylpropanoic acid (CID 4737753) is 2-acetamido-3-[1-(4-chlorophenyl)-2-nitroethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-[1-(4-chlorophenyl)-2-nitroethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-[1-(4-chlorophenyl)-2-nitroethyl]sulfanylpropanoic acid is CC(=O)NC(CSC(C[N+](=O)[O-])c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[1-(4-chlorophenyl)-2-nitroethyl]sulfanylpropanoic acid?
The InChIKey is ZQYQMMJRBSJPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5S/c1-8(17)15-11(13(18)19)7-22-12(6-16(20)21)9-2-4-10(14)5-3-9/h2-5,11-12H,6-7H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-acetamido-3-[1-(4-chlorophenyl)-2-nitroethyl]sulfanylpropanoic acid?
2-acetamido-3-[1-(4-chlorophenyl)-2-nitroethyl]sulfanylpropanoic acid has a molecular weight of 346.79 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[1-(4-chlorophenyl)-2-nitroethyl]sulfanylpropanoic acid is sourced from PubChem (CID 4737753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).