4-(4-amino-3-nitroanilino)-2-(butylamino)-4-oxobutanoic acid

C14H20N4O5 — CID 66491297

IUPAC4-(4-amino-3-nitroanilino)-2-(butylamino)-4-oxobutanoic acid
SMILESCCCCNC(CC(=O)Nc1ccc(N)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C14H20N4O5/c1-2-3-6-16-11(14(20)21)8-13(19)17-9-4-5-10(15)12(7-9)18(22)23/h4-5,7,11,16H,2-3,6,8,15H2,1H3,(H,17,19)(H,20,21)
InChIKeyXXWSXARIZOYRHT-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.35
Rot. Bonds9

About 4-(4-amino-3-nitroanilino)-2-(butylamino)-4-oxobutanoic acid

4-(4-amino-3-nitroanilino)-2-(butylamino)-4-oxobutanoic acid (PubChem CID 66491297) has the molecular formula C14H20N4O5 and a molecular weight of 324.34 g/mol. Its IUPAC name is 4-(4-amino-3-nitroanilino)-2-(butylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-amino-3-nitroanilino)-2-(butylamino)-4-oxobutanoic acid
PubChem CID66491297
Molecular FormulaC14H20N4O5
Molecular Weight324.34 g/mol
Exact Mass324.14
IUPAC Name4-(4-amino-3-nitroanilino)-2-(butylamino)-4-oxobutanoic acid
SMILESCCCCNC(CC(=O)Nc1ccc(N)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C14H20N4O5/c1-2-3-6-16-11(14(20)21)8-13(19)17-9-4-5-10(15)12(7-9)18(22)23/h4-5,7,11,16H,2-3,6,8,15H2,1H3,(H,17,19)(H,20,21)
InChIKeyXXWSXARIZOYRHT-UHFFFAOYSA-N
XLogP1.35
TPSA147.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-amino-3-nitrophenyl)hexadecanamide
CID 71443748
(2R)-2-(butylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
CID 7592870
2-(hexylamino)-4-(2-nitroanilino)-4-oxobutanoic acid
CID 18858447
2-[3-(dimethylamino)propylamino]-4-(3-nitroanilino)-4-oxobutanoic acid
CID 4860884
4-(4-chloro-3-nitroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 18858328
4-(4-ethoxy-2-nitroanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 18886242
4-(2-chloro-5-nitroanilino)-2-(dodecylamino)-4-oxobutanoic acid
CID 18858500
4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid
CID 18581013
4-oxo-2-(pentylamino)-4-(4-propan-2-ylanilino)butanoic acid
CID 3355492
(2R)-4-(3-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 40517829
(2R)-2-(3-methylbutylamino)-4-(3-nitroanilino)-4-oxobutanoic acid
CID 2206631
2-(hexylamino)-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 18858519

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-nitroanilino)-2-(butylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(4-amino-3-nitroanilino)-2-(butylamino)-4-oxobutanoic acid (CID 66491297) is 4-(4-amino-3-nitroanilino)-2-(butylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-amino-3-nitroanilino)-2-(butylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-amino-3-nitroanilino)-2-(butylamino)-4-oxobutanoic acid is CCCCNC(CC(=O)Nc1ccc(N)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 4-(4-amino-3-nitroanilino)-2-(butylamino)-4-oxobutanoic acid?
The InChIKey is XXWSXARIZOYRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O5/c1-2-3-6-16-11(14(20)21)8-13(19)17-9-4-5-10(15)12(7-9)18(22)23/h4-5,7,11,16H,2-3,6,8,15H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 4-(4-amino-3-nitroanilino)-2-(butylamino)-4-oxobutanoic acid?
4-(4-amino-3-nitroanilino)-2-(butylamino)-4-oxobutanoic acid has a molecular weight of 324.34 g/mol, XLogP of 1.35, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-nitroanilino)-2-(butylamino)-4-oxobutanoic acid is sourced from PubChem (CID 66491297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).