3-amino-4-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]-4-oxobutanoic acid

C8H16N2O8 — CID 89081234

IUPAC3-amino-4-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)OCCOCCON(O)O
InChIInChI=1S/C8H16N2O8/c9-6(5-7(11)12)8(13)17-3-1-16-2-4-18-10(14)15/h6,14-15H,1-5,9H2,(H,11,12)
InChIKeyOCMMSHYUNWZTDV-UHFFFAOYSA-N
MW268.22 g/mol
LogP-1.64
Rot. Bonds10

About 3-amino-4-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]-4-oxobutanoic acid

3-amino-4-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]-4-oxobutanoic acid (PubChem CID 89081234) has the molecular formula C8H16N2O8 and a molecular weight of 268.22 g/mol. Its IUPAC name is 3-amino-4-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]-4-oxobutanoic acid
PubChem CID89081234
Molecular FormulaC8H16N2O8
Molecular Weight268.22 g/mol
Exact Mass268.09
IUPAC Name3-amino-4-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)OCCOCCON(O)O
InChIInChI=1S/C8H16N2O8/c9-6(5-7(11)12)8(13)17-3-1-16-2-4-18-10(14)15/h6,14-15H,1-5,9H2,(H,11,12)
InChIKeyOCMMSHYUNWZTDV-UHFFFAOYSA-N
XLogP-1.64
TPSA151.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 5-1.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-4-(3,3-diaminopropoxy)-4-oxobutanoic acid
CID 139681719
2-[2-[2-[(2R)-2-amino-3-sulfanylpropanoyl]oxyethoxy]ethoxy]ethyl (2R)-2-amino-3-sulfanylpropanoate
CID 102382707
(3S)-3-amino-4-aminooxy-4-oxobutanoic acid
CID 20575901
(3R)-3-amino-4-oxo-4-prop-2-enoxybutanoic acid
CID 142645674
2-[2-(dihydroxyamino)oxyethoxy]ethyl [2-amino-3-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]propyl]sulfanylformate
CID 89081216
2-propoxyethyl 2-amino-4-methylpentanoate
CID 63685602
(3S)-3-amino-4-(cyanomethoxy)-4-oxobutanoic acid
CID 54509092
2-(2-hydroxyethoxy)ethyl 2-amino-4-hydroxypentanoate
CID 156687732
2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate
CID 58112359
(3S)-3-amino-4-(2,3-dihydroxypropoxy)-4-oxobutanoic acid
CID 54121468
2-propoxyethyl 2-amino-3-hydroxypropanoate
CID 63685229
4-acetyloxy-3-amino-4-oxobutanoic acid
CID 22496678

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]-4-oxobutanoic acid (CID 89081234) is 3-amino-4-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]-4-oxobutanoic acid is NC(CC(=O)O)C(=O)OCCOCCON(O)O.
What is the InChIKey of 3-amino-4-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]-4-oxobutanoic acid?
The InChIKey is OCMMSHYUNWZTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O8/c9-6(5-7(11)12)8(13)17-3-1-16-2-4-18-10(14)15/h6,14-15H,1-5,9H2,(H,11,12).
What are the key properties of 3-amino-4-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]-4-oxobutanoic acid?
3-amino-4-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]-4-oxobutanoic acid has a molecular weight of 268.22 g/mol, XLogP of -1.64, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 89081234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).