4-[5-(acetyloxyamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoic acid

C19H25NO7 — CID 134524156

IUPAC4-[5-(acetyloxyamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoic acid
SMILESCC(=O)ONC(=O)CCC(Cc1ccc(C(=O)O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO7/c1-12(21)27-20-16(22)10-9-15(18(25)26-19(2,3)4)11-13-5-7-14(8-6-13)17(23)24/h5-8,15H,9-11H2,1-4H3,(H,20,22)(H,23,24)
InChIKeyNANVIFQPAWNKPJ-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.26
Rot. Bonds7

About 4-[5-(acetyloxyamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoic acid

4-[5-(acetyloxyamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoic acid (PubChem CID 134524156) has the molecular formula C19H25NO7 and a molecular weight of 379.41 g/mol. Its IUPAC name is 4-[5-(acetyloxyamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoic acid.

Molecular Properties

Compound Name4-[5-(acetyloxyamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoic acid
PubChem CID134524156
Molecular FormulaC19H25NO7
Molecular Weight379.41 g/mol
Exact Mass379.16
IUPAC Name4-[5-(acetyloxyamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoic acid
SMILESCC(=O)ONC(=O)CCC(Cc1ccc(C(=O)O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO7/c1-12(21)27-20-16(22)10-9-15(18(25)26-19(2,3)4)11-13-5-7-14(8-6-13)17(23)24/h5-8,15H,9-11H2,1-4H3,(H,20,22)(H,23,24)
InChIKeyNANVIFQPAWNKPJ-UHFFFAOYSA-N
XLogP2.26
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-5-[(2-phenylacetyl)oxyamino]pentyl]benzoic acid
CID 134523914
5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[(4-propan-2-yloxycarbonylphenyl)methyl]pentanoic acid
CID 134524261
tert-butyl 4-[5-[(3,5-dimethyl-1-adamantyl)carbamoyloxyamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoate
CID 134533422
4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxo-5-phenylmethoxypentanoic acid
CID 156817821
5-[(2-methylpropan-2-yl)oxy]-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxopentanoic acid
CID 134523933
3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-carboxy-5-oxopentyl]benzoic acid
CID 134533307
tert-butyl 3-[5-(benzoyloxyamino)-2-methyl-5-oxopentyl]benzoate
CID 146262514
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
tert-butyl (2S,5R)-2-benzyl-5-(methylamino)-4-oxohexanoate
CID 159506987
3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enyl]benzoic acid
CID 134524220
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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(acetyloxyamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoic acid?
The IUPAC name of 4-[5-(acetyloxyamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoic acid (CID 134524156) is 4-[5-(acetyloxyamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoic acid.
What is the SMILES notation for 4-[5-(acetyloxyamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoic acid?
The canonical SMILES for 4-[5-(acetyloxyamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoic acid is CC(=O)ONC(=O)CCC(Cc1ccc(C(=O)O)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of 4-[5-(acetyloxyamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoic acid?
The InChIKey is NANVIFQPAWNKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO7/c1-12(21)27-20-16(22)10-9-15(18(25)26-19(2,3)4)11-13-5-7-14(8-6-13)17(23)24/h5-8,15H,9-11H2,1-4H3,(H,20,22)(H,23,24).
What are the key properties of 4-[5-(acetyloxyamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoic acid?
4-[5-(acetyloxyamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoic acid has a molecular weight of 379.41 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(acetyloxyamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoic acid is sourced from PubChem (CID 134524156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).