2-[2-(2-aminoacetyl)oxy-2-oxoethyl]-2-hydroperoxybutanedioic acid

C8H11NO9 — CID 87634829

IUPAC2-[2-(2-aminoacetyl)oxy-2-oxoethyl]-2-hydroperoxybutanedioic acid
SMILESNCC(=O)OC(=O)CC(CC(=O)O)(OO)C(=O)O
InChIInChI=1S/C8H11NO9/c9-3-6(13)17-5(12)2-8(18-16,7(14)15)1-4(10)11/h16H,1-3,9H2,(H,10,11)(H,14,15)
InChIKeyIWQWEOBCZMTTRN-UHFFFAOYSA-N
MW265.17 g/mol
LogP-1.81
Rot. Bonds7

About 2-[2-(2-aminoacetyl)oxy-2-oxoethyl]-2-hydroperoxybutanedioic acid

2-[2-(2-aminoacetyl)oxy-2-oxoethyl]-2-hydroperoxybutanedioic acid (PubChem CID 87634829) has the molecular formula C8H11NO9 and a molecular weight of 265.17 g/mol. Its IUPAC name is 2-[2-(2-aminoacetyl)oxy-2-oxoethyl]-2-hydroperoxybutanedioic acid.

Molecular Properties

Compound Name2-[2-(2-aminoacetyl)oxy-2-oxoethyl]-2-hydroperoxybutanedioic acid
PubChem CID87634829
Molecular FormulaC8H11NO9
Molecular Weight265.17 g/mol
Exact Mass265.04
IUPAC Name2-[2-(2-aminoacetyl)oxy-2-oxoethyl]-2-hydroperoxybutanedioic acid
SMILESNCC(=O)OC(=O)CC(CC(=O)O)(OO)C(=O)O
InChIInChI=1S/C8H11NO9/c9-3-6(13)17-5(12)2-8(18-16,7(14)15)1-4(10)11/h16H,1-3,9H2,(H,10,11)(H,14,15)
InChIKeyIWQWEOBCZMTTRN-UHFFFAOYSA-N
XLogP-1.81
TPSA173.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.17
LogP ≤ 5-1.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoacetyl)oxy-2-oxoethyl]-2-hydroperoxybutanedioic acid?
The IUPAC name of 2-[2-(2-aminoacetyl)oxy-2-oxoethyl]-2-hydroperoxybutanedioic acid (CID 87634829) is 2-[2-(2-aminoacetyl)oxy-2-oxoethyl]-2-hydroperoxybutanedioic acid.
What is the SMILES notation for 2-[2-(2-aminoacetyl)oxy-2-oxoethyl]-2-hydroperoxybutanedioic acid?
The canonical SMILES for 2-[2-(2-aminoacetyl)oxy-2-oxoethyl]-2-hydroperoxybutanedioic acid is NCC(=O)OC(=O)CC(CC(=O)O)(OO)C(=O)O.
What is the InChIKey of 2-[2-(2-aminoacetyl)oxy-2-oxoethyl]-2-hydroperoxybutanedioic acid?
The InChIKey is IWQWEOBCZMTTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO9/c9-3-6(13)17-5(12)2-8(18-16,7(14)15)1-4(10)11/h16H,1-3,9H2,(H,10,11)(H,14,15).
What are the key properties of 2-[2-(2-aminoacetyl)oxy-2-oxoethyl]-2-hydroperoxybutanedioic acid?
2-[2-(2-aminoacetyl)oxy-2-oxoethyl]-2-hydroperoxybutanedioic acid has a molecular weight of 265.17 g/mol, XLogP of -1.81, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoacetyl)oxy-2-oxoethyl]-2-hydroperoxybutanedioic acid is sourced from PubChem (CID 87634829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).