4-(4-ethoxy-2-nitroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid

C17H25N3O6 — CID 18581135

IUPAC4-(4-ethoxy-2-nitroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid
SMILESCCOc1ccc(NC(=O)CC(NCCC(C)C)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O6/c1-4-26-12-5-6-13(15(9-12)20(24)25)19-16(21)10-14(17(22)23)18-8-7-11(2)3/h5-6,9,11,14,18H,4,7-8,10H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyYCKJTXVFROCUIR-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.41
Rot. Bonds11

About 4-(4-ethoxy-2-nitroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid

4-(4-ethoxy-2-nitroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid (PubChem CID 18581135) has the molecular formula C17H25N3O6 and a molecular weight of 367.40 g/mol. Its IUPAC name is 4-(4-ethoxy-2-nitroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-ethoxy-2-nitroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid
PubChem CID18581135
Molecular FormulaC17H25N3O6
Molecular Weight367.40 g/mol
Exact Mass367.17
IUPAC Name4-(4-ethoxy-2-nitroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid
SMILESCCOc1ccc(NC(=O)CC(NCCC(C)C)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O6/c1-4-26-12-5-6-13(15(9-12)20(24)25)19-16(21)10-14(17(22)23)18-8-7-11(2)3/h5-6,9,11,14,18H,4,7-8,10H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyYCKJTXVFROCUIR-UHFFFAOYSA-N
XLogP2.41
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-2-nitroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(4-ethoxy-2-nitroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid (CID 18581135) is 4-(4-ethoxy-2-nitroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-ethoxy-2-nitroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-ethoxy-2-nitroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid is CCOc1ccc(NC(=O)CC(NCCC(C)C)C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-ethoxy-2-nitroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid?
The InChIKey is YCKJTXVFROCUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O6/c1-4-26-12-5-6-13(15(9-12)20(24)25)19-16(21)10-14(17(22)23)18-8-7-11(2)3/h5-6,9,11,14,18H,4,7-8,10H2,1-3H3,(H,19,21)(H,22,23).
What are the key properties of 4-(4-ethoxy-2-nitroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid?
4-(4-ethoxy-2-nitroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid has a molecular weight of 367.40 g/mol, XLogP of 2.41, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-2-nitroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18581135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).