2-acetamido-3-[2-(4-methylsulfanylphenyl)acetyl]peroxysulfanylpropanoic acid

C14H17NO6S2 — CID 153162387

IUPAC2-acetamido-3-[2-(4-methylsulfanylphenyl)acetyl]peroxysulfanylpropanoic acid
SMILESCSc1ccc(CC(=O)OOSCC(NC(C)=O)C(=O)O)cc1
InChIInChI=1S/C14H17NO6S2/c1-9(16)15-12(14(18)19)8-23-21-20-13(17)7-10-3-5-11(22-2)6-4-10/h3-6,12H,7-8H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyWCPJTDWQIDBMLE-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.66
Rot. Bonds9

About 2-acetamido-3-[2-(4-methylsulfanylphenyl)acetyl]peroxysulfanylpropanoic acid

2-acetamido-3-[2-(4-methylsulfanylphenyl)acetyl]peroxysulfanylpropanoic acid (PubChem CID 153162387) has the molecular formula C14H17NO6S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-acetamido-3-[2-(4-methylsulfanylphenyl)acetyl]peroxysulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[2-(4-methylsulfanylphenyl)acetyl]peroxysulfanylpropanoic acid
PubChem CID153162387
Molecular FormulaC14H17NO6S2
Molecular Weight359.43 g/mol
Exact Mass359.05
IUPAC Name2-acetamido-3-[2-(4-methylsulfanylphenyl)acetyl]peroxysulfanylpropanoic acid
SMILESCSc1ccc(CC(=O)OOSCC(NC(C)=O)C(=O)O)cc1
InChIInChI=1S/C14H17NO6S2/c1-9(16)15-12(14(18)19)8-23-21-20-13(17)7-10-3-5-11(22-2)6-4-10/h3-6,12H,7-8H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyWCPJTDWQIDBMLE-UHFFFAOYSA-N
XLogP1.66
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489
methyl 2-(4-methylsulfanylphenyl)acetate
CID 12067662
2-acetamido-3-(4-methylsulfanylphenoxy)propanoic acid
CID 65441613
ethane;methyl 2-(4-methylsulfanylphenyl)acetate
CID 144684310
2-acetamido-3-(4-acetamidophenyl)sulfanylpropanoic acid
CID 64582885
2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
CID 64583484
2-(4-methylsulfanylphenyl)-N-propan-2-ylacetamide
CID 110771193
(2S)-2-acetamido-4-(2-amino-5-methylsulfanylphenyl)-4-oxobutanoic acid
CID 167431417
(2R)-2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid
CID 122560884
(2R)-2-acetamido-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 107774236
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
N-(1-hydroxy-2-methylprop-2-enyl)-2-(4-methylsulfanylphenyl)acetamide
CID 144564680

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[2-(4-methylsulfanylphenyl)acetyl]peroxysulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-[2-(4-methylsulfanylphenyl)acetyl]peroxysulfanylpropanoic acid (CID 153162387) is 2-acetamido-3-[2-(4-methylsulfanylphenyl)acetyl]peroxysulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-[2-(4-methylsulfanylphenyl)acetyl]peroxysulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-[2-(4-methylsulfanylphenyl)acetyl]peroxysulfanylpropanoic acid is CSc1ccc(CC(=O)OOSCC(NC(C)=O)C(=O)O)cc1.
What is the InChIKey of 2-acetamido-3-[2-(4-methylsulfanylphenyl)acetyl]peroxysulfanylpropanoic acid?
The InChIKey is WCPJTDWQIDBMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6S2/c1-9(16)15-12(14(18)19)8-23-21-20-13(17)7-10-3-5-11(22-2)6-4-10/h3-6,12H,7-8H2,1-2H3,(H,15,16)(H,18,19).
What are the key properties of 2-acetamido-3-[2-(4-methylsulfanylphenyl)acetyl]peroxysulfanylpropanoic acid?
2-acetamido-3-[2-(4-methylsulfanylphenyl)acetyl]peroxysulfanylpropanoic acid has a molecular weight of 359.43 g/mol, XLogP of 1.66, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[2-(4-methylsulfanylphenyl)acetyl]peroxysulfanylpropanoic acid is sourced from PubChem (CID 153162387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).