2-[2-(4-methoxyphenyl)sulfanylethyl-nitrosoamino]propanoic acid

C12H16N2O4S — CID 589193

IUPAC2-[2-(4-methoxyphenyl)sulfanylethyl-nitrosoamino]propanoic acid
SMILESCOc1ccc(SCCN(N=O)C(C)C(=O)O)cc1
InChIInChI=1S/C12H16N2O4S/c1-9(12(15)16)14(13-17)7-8-19-11-5-3-10(18-2)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyHSTNITXOCLECEU-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.24
Rot. Bonds8

About 2-[2-(4-methoxyphenyl)sulfanylethyl-nitrosoamino]propanoic acid

2-[2-(4-methoxyphenyl)sulfanylethyl-nitrosoamino]propanoic acid (PubChem CID 589193) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)sulfanylethyl-nitrosoamino]propanoic acid.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)sulfanylethyl-nitrosoamino]propanoic acid
PubChem CID589193
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name2-[2-(4-methoxyphenyl)sulfanylethyl-nitrosoamino]propanoic acid
SMILESCOc1ccc(SCCN(N=O)C(C)C(=O)O)cc1
InChIInChI=1S/C12H16N2O4S/c1-9(12(15)16)14(13-17)7-8-19-11-5-3-10(18-2)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyHSTNITXOCLECEU-UHFFFAOYSA-N
XLogP2.24
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-methoxyphenyl)sulfanylbutyl]butanedioic acid
CID 139705844
(2R)-2-(4-methoxy-N-propylanilino)propanoic acid
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4-(4-methoxyphenyl)sulfanylbutan-2-one
CID 11789059
3-[3-(4-methoxyphenyl)sulfanylpropanoyl-methylamino]propanoic acid
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2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoic acid
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N-(3-hydroxybutyl)-2-(4-methoxyphenyl)sulfanyl-N-methylacetamide
CID 115691423
2-[2-(4-methoxyphenyl)ethyl-methylamino]propanoic acid
CID 62638720
ethyl 4-(4-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)butanoate
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3-(4-methoxyphenyl)sulfanyl-N-[(1S)-1-phenylethyl]propanamide
CID 34317979
3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-3-phenylpropanoic acid
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CID 60704324

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)sulfanylethyl-nitrosoamino]propanoic acid?
The IUPAC name of 2-[2-(4-methoxyphenyl)sulfanylethyl-nitrosoamino]propanoic acid (CID 589193) is 2-[2-(4-methoxyphenyl)sulfanylethyl-nitrosoamino]propanoic acid.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)sulfanylethyl-nitrosoamino]propanoic acid?
The canonical SMILES for 2-[2-(4-methoxyphenyl)sulfanylethyl-nitrosoamino]propanoic acid is COc1ccc(SCCN(N=O)C(C)C(=O)O)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)sulfanylethyl-nitrosoamino]propanoic acid?
The InChIKey is HSTNITXOCLECEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-9(12(15)16)14(13-17)7-8-19-11-5-3-10(18-2)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(4-methoxyphenyl)sulfanylethyl-nitrosoamino]propanoic acid?
2-[2-(4-methoxyphenyl)sulfanylethyl-nitrosoamino]propanoic acid has a molecular weight of 284.34 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)sulfanylethyl-nitrosoamino]propanoic acid is sourced from PubChem (CID 589193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).