3-[4-(ethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid

C13H17N3O5 — CID 82991232

IUPAC3-[4-(ethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid
SMILESCCNC(=O)c1ccc(NCC(C)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5/c1-3-14-12(17)9-4-5-10(11(6-9)16(20)21)15-7-8(2)13(18)19/h4-6,8,15H,3,7H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyBPWWWUZEMXLAQS-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.48
Rot. Bonds7

About 3-[4-(ethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid

3-[4-(ethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid (PubChem CID 82991232) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 3-[4-(ethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(ethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid
PubChem CID82991232
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name3-[4-(ethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid
SMILESCCNC(=O)c1ccc(NCC(C)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5/c1-3-14-12(17)9-4-5-10(11(6-9)16(20)21)15-7-8(2)13(18)19/h4-6,8,15H,3,7H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyBPWWWUZEMXLAQS-UHFFFAOYSA-N
XLogP1.48
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.48
H-Bond Donors ≤ 53
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 3-[4-(ethylcarbamoyl)-2-nitroanilino]-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

N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide
CID 82993350
4-[2-(dimethylamino)propylamino]-N-ethyl-3-nitrobenzamide
CID 82991749
3-[4-(dimethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid
CID 82989398
3-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid
CID 82991240
N-ethyl-4-(2-methylprop-2-enylamino)-3-nitrobenzamide
CID 114617541
N-ethyl-4-(3-methylbut-2-enylamino)-3-nitrobenzamide
CID 106191298
N-ethyl-3-nitro-4-(pentan-2-ylamino)benzamide
CID 82990993
2-[5-(ethylcarbamoyl)-2-nitroanilino]propanoic acid
CID 82988342
N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide
CID 82989906
4-(1-cyclopropylethylamino)-N-ethyl-3-nitrobenzamide
CID 82990994
4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide
CID 78998693
3-methyl-4-[4-(methylcarbamoyl)-2-nitroanilino]butanoic acid
CID 82992665

Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(ethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid (CID 82991232) is 3-[4-(ethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(ethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(ethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid is CCNC(=O)c1ccc(NCC(C)C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[4-(ethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid?
The InChIKey is BPWWWUZEMXLAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-3-14-12(17)9-4-5-10(11(6-9)16(20)21)15-7-8(2)13(18)19/h4-6,8,15H,3,7H2,1-2H3,(H,14,17)(H,18,19).
What are the key properties of 3-[4-(ethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid?
3-[4-(ethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid has a molecular weight of 295.30 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(ethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid is sourced from PubChem (CID 82991232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).