3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-5-[(2-phenylacetyl)oxyamino]pentyl]benzoic acid

C25H29NO7 — CID 134523914

IUPAC3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-5-[(2-phenylacetyl)oxyamino]pentyl]benzoic acid
SMILESCC(C)(C)OC(=O)C(CCC(=O)NOC(=O)Cc1ccccc1)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C25H29NO7/c1-25(2,3)32-24(31)20(15-18-10-7-11-19(14-18)23(29)30)12-13-21(27)26-33-22(28)16-17-8-5-4-6-9-17/h4-11,14,20H,12-13,15-16H2,1-3H3,(H,26,27)(H,29,30)
InChIKeyGMUUCHFOLHGUOW-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.48
Rot. Bonds9

About 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-5-[(2-phenylacetyl)oxyamino]pentyl]benzoic acid

3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-5-[(2-phenylacetyl)oxyamino]pentyl]benzoic acid (PubChem CID 134523914) has the molecular formula C25H29NO7 and a molecular weight of 455.51 g/mol. Its IUPAC name is 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-5-[(2-phenylacetyl)oxyamino]pentyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-5-[(2-phenylacetyl)oxyamino]pentyl]benzoic acid
PubChem CID134523914
Molecular FormulaC25H29NO7
Molecular Weight455.51 g/mol
Exact Mass455.19
IUPAC Name3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-5-[(2-phenylacetyl)oxyamino]pentyl]benzoic acid
SMILESCC(C)(C)OC(=O)C(CCC(=O)NOC(=O)Cc1ccccc1)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C25H29NO7/c1-25(2,3)32-24(31)20(15-18-10-7-11-19(14-18)23(29)30)12-13-21(27)26-33-22(28)16-17-8-5-4-6-9-17/h4-11,14,20H,12-13,15-16H2,1-3H3,(H,26,27)(H,29,30)
InChIKeyGMUUCHFOLHGUOW-UHFFFAOYSA-N
XLogP3.48
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.48
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

4-[5-(acetyloxyamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoic acid
CID 134524156
5-[(2-methylpropan-2-yl)oxy]-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxopentanoic acid
CID 134523933
3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enyl]benzoic acid
CID 134524220
tert-butyl 3-[5-(benzoyloxyamino)-2-methyl-5-oxopentyl]benzoate
CID 146262514
3-[2-formyl-5-oxo-5-(propanoyloxyamino)pentyl]benzoic acid
CID 134533353
3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-carboxy-5-oxopentyl]benzoic acid
CID 134533307
3-[5-(2,2-dimethylpropanoyloxyamino)-2-formyl-5-oxopentyl]benzoic acid
CID 170126873
3-[2-(carboxymethyl)-5-oxo-5-(propan-2-ylcarbamoyloxyamino)pentyl]benzoic acid
CID 177245283
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
(2S)-2-amino-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 168721470
tert-butyl (2S,5R)-2-benzyl-5-(methylamino)-4-oxohexanoate
CID 159506987
5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[(4-propan-2-yloxycarbonylphenyl)methyl]pentanoic acid
CID 134524261

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-5-[(2-phenylacetyl)oxyamino]pentyl]benzoic acid?
The IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-5-[(2-phenylacetyl)oxyamino]pentyl]benzoic acid (CID 134523914) is 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-5-[(2-phenylacetyl)oxyamino]pentyl]benzoic acid.
What is the SMILES notation for 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-5-[(2-phenylacetyl)oxyamino]pentyl]benzoic acid?
The canonical SMILES for 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-5-[(2-phenylacetyl)oxyamino]pentyl]benzoic acid is CC(C)(C)OC(=O)C(CCC(=O)NOC(=O)Cc1ccccc1)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-5-[(2-phenylacetyl)oxyamino]pentyl]benzoic acid?
The InChIKey is GMUUCHFOLHGUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO7/c1-25(2,3)32-24(31)20(15-18-10-7-11-19(14-18)23(29)30)12-13-21(27)26-33-22(28)16-17-8-5-4-6-9-17/h4-11,14,20H,12-13,15-16H2,1-3H3,(H,26,27)(H,29,30).
What are the key properties of 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-5-[(2-phenylacetyl)oxyamino]pentyl]benzoic acid?
3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-5-[(2-phenylacetyl)oxyamino]pentyl]benzoic acid has a molecular weight of 455.51 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-5-[(2-phenylacetyl)oxyamino]pentyl]benzoic acid is sourced from PubChem (CID 134523914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).