2-(2-amino-1-hydroperoxy-1,3-dioxo-3-phenylpropan-2-yl)pentanoic acid

C14H17NO6 — CID 152527625

IUPAC2-(2-amino-1-hydroperoxy-1,3-dioxo-3-phenylpropan-2-yl)pentanoic acid
SMILESCCCC(C(=O)O)C(N)(C(=O)OO)C(=O)c1ccccc1
InChIInChI=1S/C14H17NO6/c1-2-6-10(12(17)18)14(15,13(19)21-20)11(16)9-7-4-3-5-8-9/h3-5,7-8,10,20H,2,6,15H2,1H3,(H,17,18)
InChIKeyYIVUMAUGFOLVQU-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.08
Rot. Bonds7

About 2-(2-amino-1-hydroperoxy-1,3-dioxo-3-phenylpropan-2-yl)pentanoic acid

2-(2-amino-1-hydroperoxy-1,3-dioxo-3-phenylpropan-2-yl)pentanoic acid (PubChem CID 152527625) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-(2-amino-1-hydroperoxy-1,3-dioxo-3-phenylpropan-2-yl)pentanoic acid.

Molecular Properties

Compound Name2-(2-amino-1-hydroperoxy-1,3-dioxo-3-phenylpropan-2-yl)pentanoic acid
PubChem CID152527625
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name2-(2-amino-1-hydroperoxy-1,3-dioxo-3-phenylpropan-2-yl)pentanoic acid
SMILESCCCC(C(=O)O)C(N)(C(=O)OO)C(=O)c1ccccc1
InChIInChI=1S/C14H17NO6/c1-2-6-10(12(17)18)14(15,13(19)21-20)11(16)9-7-4-3-5-8-9/h3-5,7-8,10,20H,2,6,15H2,1H3,(H,17,18)
InChIKeyYIVUMAUGFOLVQU-UHFFFAOYSA-N
XLogP1.08
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(methylamino)pentan-1-one
CID 76974159
3-amino-2-ethyl-3-methyl-1-phenylbutan-1-one
CID 23620918
2,2-dicarbamoyl-3-phenylhexaneperoxoic acid
CID 141297307
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
4-methylheptyl benzoate
CID 163114376
octadecyl 2,2-diethoxy-3-oxo-3-phenylpropanoate
CID 70622951
2-[1-(2-ethoxyphenyl)-1-hydroxyethyl]pentanoic acid
CID 83043570
2-fluoro-1-phenylhexan-1-one
CID 165359070
(2S)-2-amino-1-phenylhexan-1-one
CID 139626010
ethyl (2R)-2-fluoro-3-oxo-3-phenylpropanoate
CID 98056042
2-amino-3-benzyl-2-butoxycarbonylbutanedioic acid
CID 18628313
2-[ethyl(methyl)amino]-1-phenylpropan-1-one
CID 43794825

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1-hydroperoxy-1,3-dioxo-3-phenylpropan-2-yl)pentanoic acid?
The IUPAC name of 2-(2-amino-1-hydroperoxy-1,3-dioxo-3-phenylpropan-2-yl)pentanoic acid (CID 152527625) is 2-(2-amino-1-hydroperoxy-1,3-dioxo-3-phenylpropan-2-yl)pentanoic acid.
What is the SMILES notation for 2-(2-amino-1-hydroperoxy-1,3-dioxo-3-phenylpropan-2-yl)pentanoic acid?
The canonical SMILES for 2-(2-amino-1-hydroperoxy-1,3-dioxo-3-phenylpropan-2-yl)pentanoic acid is CCCC(C(=O)O)C(N)(C(=O)OO)C(=O)c1ccccc1.
What is the InChIKey of 2-(2-amino-1-hydroperoxy-1,3-dioxo-3-phenylpropan-2-yl)pentanoic acid?
The InChIKey is YIVUMAUGFOLVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-2-6-10(12(17)18)14(15,13(19)21-20)11(16)9-7-4-3-5-8-9/h3-5,7-8,10,20H,2,6,15H2,1H3,(H,17,18).
What are the key properties of 2-(2-amino-1-hydroperoxy-1,3-dioxo-3-phenylpropan-2-yl)pentanoic acid?
2-(2-amino-1-hydroperoxy-1,3-dioxo-3-phenylpropan-2-yl)pentanoic acid has a molecular weight of 295.29 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1-hydroperoxy-1,3-dioxo-3-phenylpropan-2-yl)pentanoic acid is sourced from PubChem (CID 152527625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).