4-(4-chloro-3-nitroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid

C18H18ClN3O5 — CID 18858328

IUPAC4-(4-chloro-3-nitroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
SMILESO=C(CC(NCCc1ccccc1)C(=O)O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18ClN3O5/c19-14-7-6-13(10-16(14)22(26)27)21-17(23)11-15(18(24)25)20-9-8-12-4-2-1-3-5-12/h1-7,10,15,20H,8-9,11H2,(H,21,23)(H,24,25)
InChIKeyAHBOIDQBAQMBFL-UHFFFAOYSA-N
MW391.81 g/mol
LogP2.86
Rot. Bonds9

About 4-(4-chloro-3-nitroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid

4-(4-chloro-3-nitroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid (PubChem CID 18858328) has the molecular formula C18H18ClN3O5 and a molecular weight of 391.81 g/mol. Its IUPAC name is 4-(4-chloro-3-nitroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-chloro-3-nitroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
PubChem CID18858328
Molecular FormulaC18H18ClN3O5
Molecular Weight391.81 g/mol
Exact Mass391.09
IUPAC Name4-(4-chloro-3-nitroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
SMILESO=C(CC(NCCc1ccccc1)C(=O)O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18ClN3O5/c19-14-7-6-13(10-16(14)22(26)27)21-17(23)11-15(18(24)25)20-9-8-12-4-2-1-3-5-12/h1-7,10,15,20H,8-9,11H2,(H,21,23)(H,24,25)
InChIKeyAHBOIDQBAQMBFL-UHFFFAOYSA-N
XLogP2.86
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 52.86
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'}

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Related Compounds

4-(4-chloro-3-nitroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 18858332
(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 7166284
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-phenylpropanamide
CID 4627861
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
N-(4-chloro-3-nitrophenyl)-4-[(2-phenylacetyl)amino]benzamide
CID 17119387
(2R)-4-(2,3-dichloroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 40567011
N-(4-chloro-3-nitrophenyl)-3-(3-chlorophenyl)propanamide
CID 1407398
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-3-nitrophenyl)acetamide
CID 9114365
4-(4-amino-3-nitroanilino)-2-(butylamino)-4-oxobutanoic acid
CID 66491297
(2R)-2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid
CID 6936442
N-(4-chloro-3-nitrophenyl)-3-(2-chlorophenyl)propanamide
CID 17178923
N,N'-bis(4-chloro-3-nitrophenyl)decanediamide
CID 17080083

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-nitroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid?
The IUPAC name of 4-(4-chloro-3-nitroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid (CID 18858328) is 4-(4-chloro-3-nitroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid.
What is the SMILES notation for 4-(4-chloro-3-nitroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid?
The canonical SMILES for 4-(4-chloro-3-nitroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid is O=C(CC(NCCc1ccccc1)C(=O)O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-chloro-3-nitroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid?
The InChIKey is AHBOIDQBAQMBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O5/c19-14-7-6-13(10-16(14)22(26)27)21-17(23)11-15(18(24)25)20-9-8-12-4-2-1-3-5-12/h1-7,10,15,20H,8-9,11H2,(H,21,23)(H,24,25).
What are the key properties of 4-(4-chloro-3-nitroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid?
4-(4-chloro-3-nitroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid has a molecular weight of 391.81 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-nitroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid is sourced from PubChem (CID 18858328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).