2-(1,2-diformyloxyethylamino)butanedioic acid

C8H11NO8 — CID 87160000

IUPAC2-(1,2-diformyloxyethylamino)butanedioic acid
SMILESO=COCC(NC(CC(=O)O)C(=O)O)OC=O
InChIInChI=1S/C8H11NO8/c10-3-16-2-6(17-4-11)9-5(8(14)15)1-7(12)13/h3-6,9H,1-2H2,(H,12,13)(H,14,15)
InChIKeyQAVGLTKAJJBNKL-UHFFFAOYSA-N
MW249.17 g/mol
LogP-1.82
Rot. Bonds10

About 2-(1,2-diformyloxyethylamino)butanedioic acid

2-(1,2-diformyloxyethylamino)butanedioic acid (PubChem CID 87160000) has the molecular formula C8H11NO8 and a molecular weight of 249.17 g/mol. Its IUPAC name is 2-(1,2-diformyloxyethylamino)butanedioic acid.

Molecular Properties

Compound Name2-(1,2-diformyloxyethylamino)butanedioic acid
PubChem CID87160000
Molecular FormulaC8H11NO8
Molecular Weight249.17 g/mol
Exact Mass249.05
IUPAC Name2-(1,2-diformyloxyethylamino)butanedioic acid
SMILESO=COCC(NC(CC(=O)O)C(=O)O)OC=O
InChIInChI=1S/C8H11NO8/c10-3-16-2-6(17-4-11)9-5(8(14)15)1-7(12)13/h3-6,9H,1-2H2,(H,12,13)(H,14,15)
InChIKeyQAVGLTKAJJBNKL-UHFFFAOYSA-N
XLogP-1.82
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.17
LogP ≤ 5-1.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]butanedioic acid
CID 132518593
3-formyloxy-3-hydroxypropanoic acid
CID 58523990
2-[(1-carboxy-3-hydroxypropan-2-yl)amino]butanedioic acid
CID 59121439
(2S)-2-amino-2-deuterio-3-formyloxypropanoic acid
CID 176760307
(2S)-2-(deuteriocarbonylamino)butanedioic acid
CID 141002052
2-(1-iodoethylamino)butanedioic acid
CID 155084761
(2R)-2-[[(2R)-3-carboxy-2-[[(2R)-3-carboxy-2-[[3-carboxy-2-[[2,5-diacetyl-4-[[1-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxy-2-formyloxyethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid
CID 159177434
(2S)-2-[[(2S)-3-carboxy-2-[[3-carboxy-2-[[2,5-diacetyl-4-[[1-[[(2S)-1-[[(1S)-1-carboxy-2-formyloxyethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid
CID 158255132
2-(oxomethylamino)butanedioic acid
CID 147473019
(3R)-3-bromo-3-formyloxypropanoic acid
CID 153469297
(2S)-2-(4-carboxybutanoylamino)butanedioic acid
CID 87693716
2-[[2-(1,2-dicarboxyethylamino)-2-hydroxyethyl]amino]butanedioic acid
CID 20776652

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-diformyloxyethylamino)butanedioic acid?
The IUPAC name of 2-(1,2-diformyloxyethylamino)butanedioic acid (CID 87160000) is 2-(1,2-diformyloxyethylamino)butanedioic acid.
What is the SMILES notation for 2-(1,2-diformyloxyethylamino)butanedioic acid?
The canonical SMILES for 2-(1,2-diformyloxyethylamino)butanedioic acid is O=COCC(NC(CC(=O)O)C(=O)O)OC=O.
What is the InChIKey of 2-(1,2-diformyloxyethylamino)butanedioic acid?
The InChIKey is QAVGLTKAJJBNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO8/c10-3-16-2-6(17-4-11)9-5(8(14)15)1-7(12)13/h3-6,9H,1-2H2,(H,12,13)(H,14,15).
What are the key properties of 2-(1,2-diformyloxyethylamino)butanedioic acid?
2-(1,2-diformyloxyethylamino)butanedioic acid has a molecular weight of 249.17 g/mol, XLogP of -1.82, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-diformyloxyethylamino)butanedioic acid is sourced from PubChem (CID 87160000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).