2-[5-(ethylcarbamoyl)-2-nitrophenyl]sulfanylpropanoic acid

C12H14N2O5S — CID 82988613

IUPAC2-[5-(ethylcarbamoyl)-2-nitrophenyl]sulfanylpropanoic acid
SMILESCCNC(=O)c1ccc([N+](=O)[O-])c(SC(C)C(=O)O)c1
InChIInChI=1S/C12H14N2O5S/c1-3-13-11(15)8-4-5-9(14(18)19)10(6-8)20-7(2)12(16)17/h4-7H,3H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyXRUZKBWYAATGTL-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.91
Rot. Bonds6

About 2-[5-(ethylcarbamoyl)-2-nitrophenyl]sulfanylpropanoic acid

2-[5-(ethylcarbamoyl)-2-nitrophenyl]sulfanylpropanoic acid (PubChem CID 82988613) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 2-[5-(ethylcarbamoyl)-2-nitrophenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[5-(ethylcarbamoyl)-2-nitrophenyl]sulfanylpropanoic acid
PubChem CID82988613
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name2-[5-(ethylcarbamoyl)-2-nitrophenyl]sulfanylpropanoic acid
SMILESCCNC(=O)c1ccc([N+](=O)[O-])c(SC(C)C(=O)O)c1
InChIInChI=1S/C12H14N2O5S/c1-3-13-11(15)8-4-5-9(14(18)19)10(6-8)20-7(2)12(16)17/h4-7H,3H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyXRUZKBWYAATGTL-UHFFFAOYSA-N
XLogP1.91
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.91
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

N-ethyl-3-(4-hydroxybutan-2-ylsulfanyl)-4-nitrobenzamide
CID 82988346
2-[5-(ethylcarbamoyl)-2-nitroanilino]propanoic acid
CID 82988342
3-(2,3-dihydroxypropylsulfanyl)-N-ethyl-4-nitrobenzamide
CID 82988484
3-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid
CID 82991240
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
3-[4-(ethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid
CID 82991232
N-ethyl-3-(2-methylpentan-3-ylamino)-4-nitrobenzamide
CID 82989839
2-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid
CID 82991242
3-(1,3-dihydroxypropan-2-ylamino)-N-ethyl-4-nitrobenzamide
CID 82988820
N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide
CID 82993350
N-ethyl-3-(3-hydroxybutylamino)-4-nitrobenzamide
CID 82988616
N-ethyl-3-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-nitrobenzamide
CID 82990089

Frequently Asked Questions

What is the IUPAC name of 2-[5-(ethylcarbamoyl)-2-nitrophenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[5-(ethylcarbamoyl)-2-nitrophenyl]sulfanylpropanoic acid (CID 82988613) is 2-[5-(ethylcarbamoyl)-2-nitrophenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[5-(ethylcarbamoyl)-2-nitrophenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[5-(ethylcarbamoyl)-2-nitrophenyl]sulfanylpropanoic acid is CCNC(=O)c1ccc([N+](=O)[O-])c(SC(C)C(=O)O)c1.
What is the InChIKey of 2-[5-(ethylcarbamoyl)-2-nitrophenyl]sulfanylpropanoic acid?
The InChIKey is XRUZKBWYAATGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-3-13-11(15)8-4-5-9(14(18)19)10(6-8)20-7(2)12(16)17/h4-7H,3H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 2-[5-(ethylcarbamoyl)-2-nitrophenyl]sulfanylpropanoic acid?
2-[5-(ethylcarbamoyl)-2-nitrophenyl]sulfanylpropanoic acid has a molecular weight of 298.32 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(ethylcarbamoyl)-2-nitrophenyl]sulfanylpropanoic acid is sourced from PubChem (CID 82988613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).