2,3-dihydroxy-4-[2-(methylamino)ethoxy]-4-oxobutanoic acid

C7H13NO6 — CID 174900950

IUPAC2,3-dihydroxy-4-[2-(methylamino)ethoxy]-4-oxobutanoic acid
SMILESCNCCOC(=O)C(O)C(O)C(=O)O
InChIInChI=1S/C7H13NO6/c1-8-2-3-14-7(13)5(10)4(9)6(11)12/h4-5,8-10H,2-3H2,1H3,(H,11,12)
InChIKeyDEOGDDMMHIIHDK-UHFFFAOYSA-N
MW207.18 g/mol
LogP-2.44
Rot. Bonds6

About 2,3-dihydroxy-4-[2-(methylamino)ethoxy]-4-oxobutanoic acid

2,3-dihydroxy-4-[2-(methylamino)ethoxy]-4-oxobutanoic acid (PubChem CID 174900950) has the molecular formula C7H13NO6 and a molecular weight of 207.18 g/mol. Its IUPAC name is 2,3-dihydroxy-4-[2-(methylamino)ethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-4-[2-(methylamino)ethoxy]-4-oxobutanoic acid
PubChem CID174900950
Molecular FormulaC7H13NO6
Molecular Weight207.18 g/mol
Exact Mass207.07
IUPAC Name2,3-dihydroxy-4-[2-(methylamino)ethoxy]-4-oxobutanoic acid
SMILESCNCCOC(=O)C(O)C(O)C(=O)O
InChIInChI=1S/C7H13NO6/c1-8-2-3-14-7(13)5(10)4(9)6(11)12/h4-5,8-10H,2-3H2,1H3,(H,11,12)
InChIKeyDEOGDDMMHIIHDK-UHFFFAOYSA-N
XLogP-2.44
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 5-2.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-4-[2-(methylamino)ethoxy]-4-oxobutanoic acid?
The IUPAC name of 2,3-dihydroxy-4-[2-(methylamino)ethoxy]-4-oxobutanoic acid (CID 174900950) is 2,3-dihydroxy-4-[2-(methylamino)ethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 2,3-dihydroxy-4-[2-(methylamino)ethoxy]-4-oxobutanoic acid?
The canonical SMILES for 2,3-dihydroxy-4-[2-(methylamino)ethoxy]-4-oxobutanoic acid is CNCCOC(=O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxy-4-[2-(methylamino)ethoxy]-4-oxobutanoic acid?
The InChIKey is DEOGDDMMHIIHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO6/c1-8-2-3-14-7(13)5(10)4(9)6(11)12/h4-5,8-10H,2-3H2,1H3,(H,11,12).
What are the key properties of 2,3-dihydroxy-4-[2-(methylamino)ethoxy]-4-oxobutanoic acid?
2,3-dihydroxy-4-[2-(methylamino)ethoxy]-4-oxobutanoic acid has a molecular weight of 207.18 g/mol, XLogP of -2.44, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-4-[2-(methylamino)ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 174900950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).