2-[2-(diformyloxymethylamino)ethylamino]propanedioic acid

C8H12N2O8 — CID 89457539

IUPAC2-[2-(diformyloxymethylamino)ethylamino]propanedioic acid
SMILESO=COC(NCCNC(C(=O)O)C(=O)O)OC=O
InChIInChI=1S/C8H12N2O8/c11-3-17-8(18-4-12)10-2-1-9-5(6(13)14)7(15)16/h3-5,8-10H,1-2H2,(H,13,14)(H,15,16)
InChIKeyZQRNRHJEBRZGJQ-UHFFFAOYSA-N
MW264.19 g/mol
LogP-2.67
Rot. Bonds11

About 2-[2-(diformyloxymethylamino)ethylamino]propanedioic acid

2-[2-(diformyloxymethylamino)ethylamino]propanedioic acid (PubChem CID 89457539) has the molecular formula C8H12N2O8 and a molecular weight of 264.19 g/mol. Its IUPAC name is 2-[2-(diformyloxymethylamino)ethylamino]propanedioic acid.

Molecular Properties

Compound Name2-[2-(diformyloxymethylamino)ethylamino]propanedioic acid
PubChem CID89457539
Molecular FormulaC8H12N2O8
Molecular Weight264.19 g/mol
Exact Mass264.06
IUPAC Name2-[2-(diformyloxymethylamino)ethylamino]propanedioic acid
SMILESO=COC(NCCNC(C(=O)O)C(=O)O)OC=O
InChIInChI=1S/C8H12N2O8/c11-3-17-8(18-4-12)10-2-1-9-5(6(13)14)7(15)16/h3-5,8-10H,1-2H2,(H,13,14)(H,15,16)
InChIKeyZQRNRHJEBRZGJQ-UHFFFAOYSA-N
XLogP-2.67
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.19
LogP ≤ 5-2.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-(dicarboxymethylamino)ethoxy]ethoxy]ethylamino]propanedioic acid
CID 19853498
2-(4-methylhex-4-enylamino)propanedioic acid
CID 141143540
2-[2-[[formyloxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
CID 58038872
2-[2-(1,2-dicarboxyethylamino)ethylamino]butanedioic acid;2-[2-(dicarboxymethylamino)ethylamino]propanedioic acid;2-[2-(1,3-dicarboxypropylamino)ethylamino]pentanedioic acid
CID 162136670
2-(carboxymethylamino)propanedioic acid;hydrazine
CID 158445121
3-formyloxy-3-hydroxypropanoic acid
CID 58523990
2-formyloxy-4,4-dimethylpentanoic acid
CID 167420755
(2S)-2-amino-4-formyloxypentanedioic acid
CID 176766675
2-[3-(2-methylprop-2-enoylamino)propylamino]propanedioic acid
CID 87206701
(3R)-3-bromo-3-formyloxypropanoic acid
CID 153469297
(2S)-2-amino-4-[[(3R)-3-amino-3-formyloxypropyl]disulfanyl]butanoic acid
CID 89280651
2-[(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid
CID 87310434

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diformyloxymethylamino)ethylamino]propanedioic acid?
The IUPAC name of 2-[2-(diformyloxymethylamino)ethylamino]propanedioic acid (CID 89457539) is 2-[2-(diformyloxymethylamino)ethylamino]propanedioic acid.
What is the SMILES notation for 2-[2-(diformyloxymethylamino)ethylamino]propanedioic acid?
The canonical SMILES for 2-[2-(diformyloxymethylamino)ethylamino]propanedioic acid is O=COC(NCCNC(C(=O)O)C(=O)O)OC=O.
What is the InChIKey of 2-[2-(diformyloxymethylamino)ethylamino]propanedioic acid?
The InChIKey is ZQRNRHJEBRZGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O8/c11-3-17-8(18-4-12)10-2-1-9-5(6(13)14)7(15)16/h3-5,8-10H,1-2H2,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(diformyloxymethylamino)ethylamino]propanedioic acid?
2-[2-(diformyloxymethylamino)ethylamino]propanedioic acid has a molecular weight of 264.19 g/mol, XLogP of -2.67, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diformyloxymethylamino)ethylamino]propanedioic acid is sourced from PubChem (CID 89457539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).