(E)-1-(2-amino-2-carboxyethoxy)-1,3-dihydroxybut-1-ene-2-diazonium

C7H12N3O5+ — CID 6066225

IUPAC(E)-1-(2-amino-2-carboxyethoxy)-1,3-dihydroxybut-1-ene-2-diazonium
SMILESCC(O)/C([N+]#N)=C(/O)OCC(N)C(=O)O
InChIInChI=1S/C7H11N3O5/c1-3(11)5(10-9)7(14)15-2-4(8)6(12)13/h3-4,11H,2,8H2,1H3,(H-,12,13,14)/p+1/b7-5+
InChIKeyHRQMIRCVJPXSJW-FNORWQNLSA-O
MW218.19 g/mol
LogP-0.62
Rot. Bonds5

About (E)-1-(2-amino-2-carboxyethoxy)-1,3-dihydroxybut-1-ene-2-diazonium

(E)-1-(2-amino-2-carboxyethoxy)-1,3-dihydroxybut-1-ene-2-diazonium (PubChem CID 6066225) has the molecular formula C7H12N3O5+ and a molecular weight of 218.19 g/mol. Its IUPAC name is (E)-1-(2-amino-2-carboxyethoxy)-1,3-dihydroxybut-1-ene-2-diazonium.

Molecular Properties

Compound Name(E)-1-(2-amino-2-carboxyethoxy)-1,3-dihydroxybut-1-ene-2-diazonium
PubChem CID6066225
Molecular FormulaC7H12N3O5+
Molecular Weight218.19 g/mol
Exact Mass218.08
IUPAC Name(E)-1-(2-amino-2-carboxyethoxy)-1,3-dihydroxybut-1-ene-2-diazonium
SMILESCC(O)/C([N+]#N)=C(/O)OCC(N)C(=O)O
InChIInChI=1S/C7H11N3O5/c1-3(11)5(10-9)7(14)15-2-4(8)6(12)13/h3-4,11H,2,8H2,1H3,(H-,12,13,14)/p+1/b7-5+
InChIKeyHRQMIRCVJPXSJW-FNORWQNLSA-O
XLogP-0.62
TPSA141.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.19
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(2-diazo-3-hydroxybutanoyl)oxypropanoic acid
CID 173389746
2-[(2S)-2-amino-2-carboxyethoxy]-2-oxoethanediazonium
CID 44563367
(2S)-3-acetyloxy-2-aminopropanoic acid
CID 88545588
(2S)-2-amino-3-[(3R)-3-amino-3-hydroxypropanoyl]oxypropanoic acid
CID 91534703
(2S)-2-amino-3-propanoyloxypropanoic acid
CID 56621340
(2S)-2-amino-3-(2-propylpentanoyloxy)propanoic acid
CID 58732233
(2S)-2-amino-3-[(2R)-2-amino-2-carboxyethoxy]propanoic acid
CID 118658592
2-amino-3-(2-methoxyethoxy)propanoic acid
CID 20596399
(2S)-2-amino-3-(2-hydroxyacetyl)oxypropanoic acid
CID 45122522
(2S)-2-amino-3-(3-oxobutanoyloxy)propanoic acid
CID 14218610
(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoic acid
CID 24812035
2-amino-4-hydroxypentanoic acid
CID 14021586

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-amino-2-carboxyethoxy)-1,3-dihydroxybut-1-ene-2-diazonium?
The IUPAC name of (E)-1-(2-amino-2-carboxyethoxy)-1,3-dihydroxybut-1-ene-2-diazonium (CID 6066225) is (E)-1-(2-amino-2-carboxyethoxy)-1,3-dihydroxybut-1-ene-2-diazonium.
What is the SMILES notation for (E)-1-(2-amino-2-carboxyethoxy)-1,3-dihydroxybut-1-ene-2-diazonium?
The canonical SMILES for (E)-1-(2-amino-2-carboxyethoxy)-1,3-dihydroxybut-1-ene-2-diazonium is CC(O)/C([N+]#N)=C(/O)OCC(N)C(=O)O.
What is the InChIKey of (E)-1-(2-amino-2-carboxyethoxy)-1,3-dihydroxybut-1-ene-2-diazonium?
The InChIKey is HRQMIRCVJPXSJW-FNORWQNLSA-O. The full InChI is InChI=1S/C7H11N3O5/c1-3(11)5(10-9)7(14)15-2-4(8)6(12)13/h3-4,11H,2,8H2,1H3,(H-,12,13,14)/p+1/b7-5+.
What are the key properties of (E)-1-(2-amino-2-carboxyethoxy)-1,3-dihydroxybut-1-ene-2-diazonium?
(E)-1-(2-amino-2-carboxyethoxy)-1,3-dihydroxybut-1-ene-2-diazonium has a molecular weight of 218.19 g/mol, XLogP of -0.62, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-amino-2-carboxyethoxy)-1,3-dihydroxybut-1-ene-2-diazonium is sourced from PubChem (CID 6066225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).