2-acetamido-3-[(4-methylphenyl)diazenyl]sulfanylpropanoic acid

C12H15N3O3S — CID 4686080

IUPAC2-acetamido-3-[(4-methylphenyl)diazenyl]sulfanylpropanoic acid
SMILESCC(=O)NC(CS/N=N/c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C12H15N3O3S/c1-8-3-5-10(6-4-8)14-15-19-7-11(12(17)18)13-9(2)16/h3-6,11H,7H2,1-2H3,(H,13,16)(H,17,18)/b15-14+
InChIKeyDXCZQHVBZLKTTE-CCEZHUSRSA-N
MW281.34 g/mol
LogP2.32
Rot. Bonds6

About 2-acetamido-3-[(4-methylphenyl)diazenyl]sulfanylpropanoic acid

2-acetamido-3-[(4-methylphenyl)diazenyl]sulfanylpropanoic acid (PubChem CID 4686080) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-acetamido-3-[(4-methylphenyl)diazenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(4-methylphenyl)diazenyl]sulfanylpropanoic acid
PubChem CID4686080
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name2-acetamido-3-[(4-methylphenyl)diazenyl]sulfanylpropanoic acid
SMILESCC(=O)NC(CS/N=N/c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C12H15N3O3S/c1-8-3-5-10(6-4-8)14-15-19-7-11(12(17)18)13-9(2)16/h3-6,11H,7H2,1-2H3,(H,13,16)(H,17,18)/b15-14+
InChIKeyDXCZQHVBZLKTTE-CCEZHUSRSA-N
XLogP2.32
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-acetamido-3-[(4-fluorophenyl)diazenyl]sulfanylpropanoic acid
CID 71347080
(2S)-2-acetamido-3-[(4-nitrophenyl)diazenyl]sulfanylpropanoate
CID 9442587
(2S)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid
CID 164664938
(2S)-2-acetamido-3-(4-methylphenyl)sulfonylsulfanylpropanoic acid
CID 97035135
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
2-acetamido-3-[[2-amino-3-(4-methylphenoxy)-3-oxopropyl]disulfanyl]propanoic acid
CID 58483068
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
(2S)-2-acetamido-3-hydroxysulfanylpropanoic acid
CID 177062913
2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489
2-acetamido-3-(2-amino-3-methylphenyl)sulfanylpropanoic acid
CID 79146960
(2R)-2-acetamido-3-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404725
2-acetamido-3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)diazenyl]sulfanylpropanoic acid
CID 3555222

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(4-methylphenyl)diazenyl]sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-[(4-methylphenyl)diazenyl]sulfanylpropanoic acid (CID 4686080) is 2-acetamido-3-[(4-methylphenyl)diazenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-[(4-methylphenyl)diazenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-[(4-methylphenyl)diazenyl]sulfanylpropanoic acid is CC(=O)NC(CS/N=N/c1ccc(C)cc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(4-methylphenyl)diazenyl]sulfanylpropanoic acid?
The InChIKey is DXCZQHVBZLKTTE-CCEZHUSRSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-8-3-5-10(6-4-8)14-15-19-7-11(12(17)18)13-9(2)16/h3-6,11H,7H2,1-2H3,(H,13,16)(H,17,18)/b15-14+.
What are the key properties of 2-acetamido-3-[(4-methylphenyl)diazenyl]sulfanylpropanoic acid?
2-acetamido-3-[(4-methylphenyl)diazenyl]sulfanylpropanoic acid has a molecular weight of 281.34 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(4-methylphenyl)diazenyl]sulfanylpropanoic acid is sourced from PubChem (CID 4686080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).