4-(4-acetyl-2-nitroanilino)-5-phenylpentanoic acid

C19H20N2O5 — CID 122064278

IUPAC4-(4-acetyl-2-nitroanilino)-5-phenylpentanoic acid
SMILESCC(=O)c1ccc(NC(CCC(=O)O)Cc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O5/c1-13(22)15-7-9-17(18(12-15)21(25)26)20-16(8-10-19(23)24)11-14-5-3-2-4-6-14/h2-7,9,12,16,20H,8,10-11H2,1H3,(H,23,24)
InChIKeyHEWRPVGDPNYDSS-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.69
Rot. Bonds9

About 4-(4-acetyl-2-nitroanilino)-5-phenylpentanoic acid

4-(4-acetyl-2-nitroanilino)-5-phenylpentanoic acid (PubChem CID 122064278) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 4-(4-acetyl-2-nitroanilino)-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-(4-acetyl-2-nitroanilino)-5-phenylpentanoic acid
PubChem CID122064278
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name4-(4-acetyl-2-nitroanilino)-5-phenylpentanoic acid
SMILESCC(=O)c1ccc(NC(CCC(=O)O)Cc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O5/c1-13(22)15-7-9-17(18(12-15)21(25)26)20-16(8-10-19(23)24)11-14-5-3-2-4-6-14/h2-7,9,12,16,20H,8,10-11H2,1H3,(H,23,24)
InChIKeyHEWRPVGDPNYDSS-UHFFFAOYSA-N
XLogP3.69
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.69
H-Bond Donors ≤ 52
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-(5-acetyl-2-cyanoanilino)-5-phenylpentanoic acid
CID 122064188
1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone
CID 47100912
4-[(4-acetylbenzoyl)amino]-5-phenylpentanoic acid
CID 120546799
4-[(4-amino-5-nitropyrimidin-2-yl)amino]-5-phenylpentanoic acid
CID 122064259
4-[(3-methyl-4-nitrophenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122088999
4-[(2-nitrophenyl)methylamino]-5-phenylpentanoic acid
CID 122045850
4-[(2-methyl-4-nitrophenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122090156
1-(4-hydrazinyl-3-nitrophenyl)ethanone
CID 54491853
4-[(5-chloro-2-nitrophenyl)methylamino]-5-phenylpentanoic acid
CID 122045687
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
N,N-dimethyl-3-nitro-4-(pentan-3-ylamino)benzamide
CID 82993205
(2R)-2-(2,4-dinitroanilino)-3-phenylpropanoate
CID 7266696

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-2-nitroanilino)-5-phenylpentanoic acid?
The IUPAC name of 4-(4-acetyl-2-nitroanilino)-5-phenylpentanoic acid (CID 122064278) is 4-(4-acetyl-2-nitroanilino)-5-phenylpentanoic acid.
What is the SMILES notation for 4-(4-acetyl-2-nitroanilino)-5-phenylpentanoic acid?
The canonical SMILES for 4-(4-acetyl-2-nitroanilino)-5-phenylpentanoic acid is CC(=O)c1ccc(NC(CCC(=O)O)Cc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-acetyl-2-nitroanilino)-5-phenylpentanoic acid?
The InChIKey is HEWRPVGDPNYDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-13(22)15-7-9-17(18(12-15)21(25)26)20-16(8-10-19(23)24)11-14-5-3-2-4-6-14/h2-7,9,12,16,20H,8,10-11H2,1H3,(H,23,24).
What are the key properties of 4-(4-acetyl-2-nitroanilino)-5-phenylpentanoic acid?
4-(4-acetyl-2-nitroanilino)-5-phenylpentanoic acid has a molecular weight of 356.38 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-2-nitroanilino)-5-phenylpentanoic acid is sourced from PubChem (CID 122064278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).