3-[benzyl(butanoyl)amino]-4-(2-nitroethyl)benzoic acid

C20H22N2O5 — CID 70139370

IUPAC3-[benzyl(butanoyl)amino]-4-(2-nitroethyl)benzoic acid
SMILESCCCC(=O)N(Cc1ccccc1)c1cc(C(=O)O)ccc1CC[N+](=O)[O-]
InChIInChI=1S/C20H22N2O5/c1-2-6-19(23)21(14-15-7-4-3-5-8-15)18-13-17(20(24)25)10-9-16(18)11-12-22(26)27/h3-5,7-10,13H,2,6,11-12,14H2,1H3,(H,24,25)
InChIKeyIVSZWNQTSLFJNA-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.54
Rot. Bonds9

About 3-[benzyl(butanoyl)amino]-4-(2-nitroethyl)benzoic acid

3-[benzyl(butanoyl)amino]-4-(2-nitroethyl)benzoic acid (PubChem CID 70139370) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-[benzyl(butanoyl)amino]-4-(2-nitroethyl)benzoic acid.

Molecular Properties

Compound Name3-[benzyl(butanoyl)amino]-4-(2-nitroethyl)benzoic acid
PubChem CID70139370
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name3-[benzyl(butanoyl)amino]-4-(2-nitroethyl)benzoic acid
SMILESCCCC(=O)N(Cc1ccccc1)c1cc(C(=O)O)ccc1CC[N+](=O)[O-]
InChIInChI=1S/C20H22N2O5/c1-2-6-19(23)21(14-15-7-4-3-5-8-15)18-13-17(20(24)25)10-9-16(18)11-12-22(26)27/h3-5,7-10,13H,2,6,11-12,14H2,1H3,(H,24,25)
InChIKeyIVSZWNQTSLFJNA-UHFFFAOYSA-N
XLogP3.54
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[(2-bromophenyl)methyl-butanoylamino]-4-(2-nitroethyl)benzoic acid
CID 70139882
N-(5-amino-2-sulfanylphenyl)-N-benzylbutanamide
CID 166716258
3-(2-nitroethyl)benzoic acid
CID 55250732
4-hydroxy-3-(2-nitroethyl)benzoic acid
CID 174575556
4-amino-3-(2-nitroethyl)benzoic acid
CID 67243487
3-[(2-ethyl-N-(3-nitrobenzoyl)anilino)methyl]benzoic acid
CID 84558839
4-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]-3-nitrobenzoic acid
CID 54197477
3-[[N-(2,2-dimethylpropanoyl)-2-ethylanilino]methyl]benzoic acid
CID 84560964
3-[(N-(4-chlorobenzoyl)-2-ethylanilino)methyl]benzoic acid
CID 84558995
3-nitro-4-pentylbenzoic acid
CID 70306199
3-amino-4-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 82165856
N-benzyl-N-(4-nitrophenyl)-4-oxohexanamide
CID 19863365

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(butanoyl)amino]-4-(2-nitroethyl)benzoic acid?
The IUPAC name of 3-[benzyl(butanoyl)amino]-4-(2-nitroethyl)benzoic acid (CID 70139370) is 3-[benzyl(butanoyl)amino]-4-(2-nitroethyl)benzoic acid.
What is the SMILES notation for 3-[benzyl(butanoyl)amino]-4-(2-nitroethyl)benzoic acid?
The canonical SMILES for 3-[benzyl(butanoyl)amino]-4-(2-nitroethyl)benzoic acid is CCCC(=O)N(Cc1ccccc1)c1cc(C(=O)O)ccc1CC[N+](=O)[O-].
What is the InChIKey of 3-[benzyl(butanoyl)amino]-4-(2-nitroethyl)benzoic acid?
The InChIKey is IVSZWNQTSLFJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-2-6-19(23)21(14-15-7-4-3-5-8-15)18-13-17(20(24)25)10-9-16(18)11-12-22(26)27/h3-5,7-10,13H,2,6,11-12,14H2,1H3,(H,24,25).
What are the key properties of 3-[benzyl(butanoyl)amino]-4-(2-nitroethyl)benzoic acid?
3-[benzyl(butanoyl)amino]-4-(2-nitroethyl)benzoic acid has a molecular weight of 370.41 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(butanoyl)amino]-4-(2-nitroethyl)benzoic acid is sourced from PubChem (CID 70139370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).