2-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid

C13H16N2O5S — CID 82991242

IUPAC2-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid
SMILESCCNC(=O)c1ccc(SC(C)(C)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O5S/c1-4-14-11(16)8-5-6-10(9(7-8)15(19)20)21-13(2,3)12(17)18/h5-7H,4H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyIDPCUXQOSTTWCD-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.30
Rot. Bonds6

About 2-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid

2-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 82991242) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid
PubChem CID82991242
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name2-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid
SMILESCCNC(=O)c1ccc(SC(C)(C)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O5S/c1-4-14-11(16)8-5-6-10(9(7-8)15(19)20)21-13(2,3)12(17)18/h5-7H,4H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyIDPCUXQOSTTWCD-UHFFFAOYSA-N
XLogP2.30
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.30
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'}

Analyze 2-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid
CID 82991240
N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide
CID 82993350
3-[4-(ethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid
CID 82991232
2-[5-(ethylcarbamoyl)-2-nitrophenyl]sulfanylpropanoic acid
CID 82988613
N-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119629054
4-[2-(dimethylamino)propylamino]-N-ethyl-3-nitrobenzamide
CID 82991749
3-(1,3-dihydroxypropan-2-ylamino)-N-ethyl-4-nitrobenzamide
CID 82988820
3-(2,3-dihydroxypropylsulfanyl)-N-ethyl-4-nitrobenzamide
CID 82988484
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
2-[5-(ethylcarbamoyl)-2-nitroanilino]propanoic acid
CID 82988342
N-ethyl-4-(2-methylprop-2-enylamino)-3-nitrobenzamide
CID 114617541
N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide
CID 82989906

Frequently Asked Questions

What is the IUPAC name of 2-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid (CID 82991242) is 2-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid is CCNC(=O)c1ccc(SC(C)(C)C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is IDPCUXQOSTTWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-4-14-11(16)8-5-6-10(9(7-8)15(19)20)21-13(2,3)12(17)18/h5-7H,4H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 2-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid?
2-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 312.35 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 82991242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).