2-acetamido-3-(4-amino-3-chlorophenyl)sulfanylpropanoic acid

C11H13ClN2O3S — CID 79149694

IUPAC2-acetamido-3-(4-amino-3-chlorophenyl)sulfanylpropanoic acid
SMILESCC(=O)NC(CSc1ccc(N)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H13ClN2O3S/c1-6(15)14-10(11(16)17)5-18-7-2-3-9(13)8(12)4-7/h2-4,10H,5,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyNOPUPLIMDNEYOJ-UHFFFAOYSA-N
MW288.76 g/mol
LogP1.60
Rot. Bonds5

About 2-acetamido-3-(4-amino-3-chlorophenyl)sulfanylpropanoic acid

2-acetamido-3-(4-amino-3-chlorophenyl)sulfanylpropanoic acid (PubChem CID 79149694) has the molecular formula C11H13ClN2O3S and a molecular weight of 288.76 g/mol. Its IUPAC name is 2-acetamido-3-(4-amino-3-chlorophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-amino-3-chlorophenyl)sulfanylpropanoic acid
PubChem CID79149694
Molecular FormulaC11H13ClN2O3S
Molecular Weight288.76 g/mol
Exact Mass288.03
IUPAC Name2-acetamido-3-(4-amino-3-chlorophenyl)sulfanylpropanoic acid
SMILESCC(=O)NC(CSc1ccc(N)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H13ClN2O3S/c1-6(15)14-10(11(16)17)5-18-7-2-3-9(13)8(12)4-7/h2-4,10H,5,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyNOPUPLIMDNEYOJ-UHFFFAOYSA-N
XLogP1.60
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.76
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-3-(4-amino-2-chlorophenyl)sulfanylpropanoic acid
CID 64583287
(2R)-2-acetamido-3-(4-amino-3-chlorophenyl)propanoic acid
CID 69195883
2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
CID 64583484
2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489
2-acetamido-3-(4-acetamidophenyl)sulfanylpropanoic acid
CID 64582885
2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid
CID 64583085
2-(4-amino-3-chlorophenyl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 79149634
N-[3-(3-chloro-4-methylphenyl)sulfanyl-1-oxo-1-piperidin-1-ylpropan-2-yl]acetamide
CID 3349548
methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 65442211
2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4-dichloro-N-hydroxybenzeneamine oxide
CID 163123903
2-acetamido-3-[4-(methylsulfamoyl)phenyl]sulfanylpropanoic acid
CID 107768491
2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4,5-trichloro-N-hydroxybenzeneamine oxide
CID 163124215

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-amino-3-chlorophenyl)sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-(4-amino-3-chlorophenyl)sulfanylpropanoic acid (CID 79149694) is 2-acetamido-3-(4-amino-3-chlorophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-(4-amino-3-chlorophenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-(4-amino-3-chlorophenyl)sulfanylpropanoic acid is CC(=O)NC(CSc1ccc(N)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-acetamido-3-(4-amino-3-chlorophenyl)sulfanylpropanoic acid?
The InChIKey is NOPUPLIMDNEYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3S/c1-6(15)14-10(11(16)17)5-18-7-2-3-9(13)8(12)4-7/h2-4,10H,5,13H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-acetamido-3-(4-amino-3-chlorophenyl)sulfanylpropanoic acid?
2-acetamido-3-(4-amino-3-chlorophenyl)sulfanylpropanoic acid has a molecular weight of 288.76 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-amino-3-chlorophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 79149694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).