5-[(4-acetyloxyphenyl)methoxyamino]-2-[[3-(3-acetylphenyl)phenyl]methyl]-5-oxopentanoic acid

C29H29NO7 — CID 159164134

IUPAC5-[(4-acetyloxyphenyl)methoxyamino]-2-[[3-(3-acetylphenyl)phenyl]methyl]-5-oxopentanoic acid
SMILESCC(=O)Oc1ccc(CONC(=O)CCC(Cc2cccc(-c3cccc(C(C)=O)c3)c2)C(=O)O)cc1
InChIInChI=1S/C29H29NO7/c1-19(31)23-6-4-8-25(17-23)24-7-3-5-22(15-24)16-26(29(34)35)11-14-28(33)30-36-18-21-9-12-27(13-10-21)37-20(2)32/h3-10,12-13,15,17,26H,11,14,16,18H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyUCPCNLIZVTYDSB-UHFFFAOYSA-N
MW503.55 g/mol
LogP4.75
Rot. Bonds12

About 5-[(4-acetyloxyphenyl)methoxyamino]-2-[[3-(3-acetylphenyl)phenyl]methyl]-5-oxopentanoic acid

5-[(4-acetyloxyphenyl)methoxyamino]-2-[[3-(3-acetylphenyl)phenyl]methyl]-5-oxopentanoic acid (PubChem CID 159164134) has the molecular formula C29H29NO7 and a molecular weight of 503.55 g/mol. Its IUPAC name is 5-[(4-acetyloxyphenyl)methoxyamino]-2-[[3-(3-acetylphenyl)phenyl]methyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(4-acetyloxyphenyl)methoxyamino]-2-[[3-(3-acetylphenyl)phenyl]methyl]-5-oxopentanoic acid
PubChem CID159164134
Molecular FormulaC29H29NO7
Molecular Weight503.55 g/mol
Exact Mass503.19
IUPAC Name5-[(4-acetyloxyphenyl)methoxyamino]-2-[[3-(3-acetylphenyl)phenyl]methyl]-5-oxopentanoic acid
SMILESCC(=O)Oc1ccc(CONC(=O)CCC(Cc2cccc(-c3cccc(C(C)=O)c3)c2)C(=O)O)cc1
InChIInChI=1S/C29H29NO7/c1-19(31)23-6-4-8-25(17-23)24-7-3-5-22(15-24)16-26(29(34)35)11-14-28(33)30-36-18-21-9-12-27(13-10-21)37-20(2)32/h3-10,12-13,15,17,26H,11,14,16,18H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyUCPCNLIZVTYDSB-UHFFFAOYSA-N
XLogP4.75
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 5-[(4-acetyloxyphenyl)methoxyamino]-2-[[3-(3-acetylphenyl)phenyl]methyl]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-carboxy-5-oxopentyl]benzoic acid
CID 134533307
tert-butyl 3-[3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-methyl-5-oxopentyl]phenyl]benzoate
CID 146262449
5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[[4-(propan-2-yloxycarbonyloxymethoxycarbonyl)phenyl]methyl]pentanoic acid;5-[[4-(2-methylpropanoyloxy)phenyl]methoxyamino]-2-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxopentanoic acid
CID 160520849
4-amino-N-phenylmethoxypentanamide
CID 64974762
3-[4-[1-[4-(3-acetylphenyl)phenyl]but-2-en-2-yloxy]phenyl]-2-ethoxypropanoic acid
CID 91255501
(2R)-3-[4-(3-acetylphenyl)phenyl]-2-aminopropanoic acid;hydrochloride
CID 71685854
2-(4-acetylphenoxy)-N-phenylmethoxyacetamide
CID 26062081
(2R)-3-(3-acetylphenyl)-2-aminopropanoic acid
CID 150517437
3-[3-(2-amino-2-carboxyethyl)phenyl]benzoic acid
CID 45101472
3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-5-[(2-phenylacetyl)oxyamino]pentyl]benzoic acid
CID 134523914
(4-acetyloxyphenyl)methyl-triphenylphosphanium
CID 71340260
(2S)-2-acetamido-3-(3-acetylphenyl)propanoic acid
CID 167735603

Frequently Asked Questions

What is the IUPAC name of 5-[(4-acetyloxyphenyl)methoxyamino]-2-[[3-(3-acetylphenyl)phenyl]methyl]-5-oxopentanoic acid?
The IUPAC name of 5-[(4-acetyloxyphenyl)methoxyamino]-2-[[3-(3-acetylphenyl)phenyl]methyl]-5-oxopentanoic acid (CID 159164134) is 5-[(4-acetyloxyphenyl)methoxyamino]-2-[[3-(3-acetylphenyl)phenyl]methyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(4-acetyloxyphenyl)methoxyamino]-2-[[3-(3-acetylphenyl)phenyl]methyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[(4-acetyloxyphenyl)methoxyamino]-2-[[3-(3-acetylphenyl)phenyl]methyl]-5-oxopentanoic acid is CC(=O)Oc1ccc(CONC(=O)CCC(Cc2cccc(-c3cccc(C(C)=O)c3)c2)C(=O)O)cc1.
What is the InChIKey of 5-[(4-acetyloxyphenyl)methoxyamino]-2-[[3-(3-acetylphenyl)phenyl]methyl]-5-oxopentanoic acid?
The InChIKey is UCPCNLIZVTYDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO7/c1-19(31)23-6-4-8-25(17-23)24-7-3-5-22(15-24)16-26(29(34)35)11-14-28(33)30-36-18-21-9-12-27(13-10-21)37-20(2)32/h3-10,12-13,15,17,26H,11,14,16,18H2,1-2H3,(H,30,33)(H,34,35).
What are the key properties of 5-[(4-acetyloxyphenyl)methoxyamino]-2-[[3-(3-acetylphenyl)phenyl]methyl]-5-oxopentanoic acid?
5-[(4-acetyloxyphenyl)methoxyamino]-2-[[3-(3-acetylphenyl)phenyl]methyl]-5-oxopentanoic acid has a molecular weight of 503.55 g/mol, XLogP of 4.75, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-acetyloxyphenyl)methoxyamino]-2-[[3-(3-acetylphenyl)phenyl]methyl]-5-oxopentanoic acid is sourced from PubChem (CID 159164134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).