3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-carboxy-5-oxopentyl]benzoic acid

C22H23NO8 — CID 134533307

IUPAC3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-carboxy-5-oxopentyl]benzoic acid
SMILESCC(=O)Oc1ccc(CONC(=O)CCC(Cc2cccc(C(=O)O)c2)C(=O)O)cc1
InChIInChI=1S/C22H23NO8/c1-14(24)31-19-8-5-15(6-9-19)13-30-23-20(25)10-7-18(22(28)29)12-16-3-2-4-17(11-16)21(26)27/h2-6,8-9,11,18H,7,10,12-13H2,1H3,(H,23,25)(H,26,27)(H,28,29)
InChIKeyCBDSVLVJJMCILR-UHFFFAOYSA-N
MW429.43 g/mol
LogP2.58
Rot. Bonds11

About 3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-carboxy-5-oxopentyl]benzoic acid

3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-carboxy-5-oxopentyl]benzoic acid (PubChem CID 134533307) has the molecular formula C22H23NO8 and a molecular weight of 429.43 g/mol. Its IUPAC name is 3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-carboxy-5-oxopentyl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-carboxy-5-oxopentyl]benzoic acid
PubChem CID134533307
Molecular FormulaC22H23NO8
Molecular Weight429.43 g/mol
Exact Mass429.14
IUPAC Name3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-carboxy-5-oxopentyl]benzoic acid
SMILESCC(=O)Oc1ccc(CONC(=O)CCC(Cc2cccc(C(=O)O)c2)C(=O)O)cc1
InChIInChI=1S/C22H23NO8/c1-14(24)31-19-8-5-15(6-9-19)13-30-23-20(25)10-7-18(22(28)29)12-16-3-2-4-17(11-16)21(26)27/h2-6,8-9,11,18H,7,10,12-13H2,1H3,(H,23,25)(H,26,27)(H,28,29)
InChIKeyCBDSVLVJJMCILR-UHFFFAOYSA-N
XLogP2.58
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 52.58
H-Bond Donors ≤ 53
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'}

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Related Compounds

5-[(4-acetyloxyphenyl)methoxyamino]-2-[[3-(3-acetylphenyl)phenyl]methyl]-5-oxopentanoic acid
CID 159164134
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
3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-5-[(2-phenylacetyl)oxyamino]pentyl]benzoic acid
CID 134523914
4-amino-N-phenylmethoxypentanamide
CID 64974762
3-[2-carboxy-4-(hydroxyamino)-4-oxobutyl]benzoic acid
CID 10333181
4-[5-(acetyloxyamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoic acid
CID 134524156
3-[2-formyl-5-oxo-5-(propanoyloxyamino)pentyl]benzoic acid
CID 134533353
3-[2-(carboxymethyl)-5-oxo-5-(propan-2-ylcarbamoyloxyamino)pentyl]benzoic acid
CID 177245283
3-[5-(2,2-dimethylpropanoyloxyamino)-2-formyl-5-oxopentyl]benzoic acid
CID 170126873
(4-acetyloxyphenyl)methyl-triphenylphosphanium
CID 71340260
3-(2-fluoropropyl)benzoic acid
CID 84658380

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-carboxy-5-oxopentyl]benzoic acid?
The IUPAC name of 3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-carboxy-5-oxopentyl]benzoic acid (CID 134533307) is 3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-carboxy-5-oxopentyl]benzoic acid.
What is the SMILES notation for 3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-carboxy-5-oxopentyl]benzoic acid?
The canonical SMILES for 3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-carboxy-5-oxopentyl]benzoic acid is CC(=O)Oc1ccc(CONC(=O)CCC(Cc2cccc(C(=O)O)c2)C(=O)O)cc1.
What is the InChIKey of 3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-carboxy-5-oxopentyl]benzoic acid?
The InChIKey is CBDSVLVJJMCILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO8/c1-14(24)31-19-8-5-15(6-9-19)13-30-23-20(25)10-7-18(22(28)29)12-16-3-2-4-17(11-16)21(26)27/h2-6,8-9,11,18H,7,10,12-13H2,1H3,(H,23,25)(H,26,27)(H,28,29).
What are the key properties of 3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-carboxy-5-oxopentyl]benzoic acid?
3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-carboxy-5-oxopentyl]benzoic acid has a molecular weight of 429.43 g/mol, XLogP of 2.58, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-carboxy-5-oxopentyl]benzoic acid is sourced from PubChem (CID 134533307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).