2-amino-3-hydroxybutanoic acid;2-oxobutanoic acid

C8H15NO6 — CID 19098050

IUPAC2-amino-3-hydroxybutanoic acid;2-oxobutanoic acid
SMILESCC(O)C(N)C(=O)O.CCC(=O)C(=O)O
InChIInChI=1S/C4H9NO3.C4H6O3/c1-2(6)3(5)4(7)8;1-2-3(5)4(6)7/h2-3,6H,5H2,1H3,(H,7,8);2H2,1H3,(H,6,7)
InChIKeyUKQCEBGANGBWAU-UHFFFAOYSA-N
MW221.21 g/mol
LogP-1.17
Rot. Bonds4

About 2-amino-3-hydroxybutanoic acid;2-oxobutanoic acid

2-amino-3-hydroxybutanoic acid;2-oxobutanoic acid (PubChem CID 19098050) has the molecular formula C8H15NO6 and a molecular weight of 221.21 g/mol. Its IUPAC name is 2-amino-3-hydroxybutanoic acid;2-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-3-hydroxybutanoic acid;2-oxobutanoic acid
PubChem CID19098050
Molecular FormulaC8H15NO6
Molecular Weight221.21 g/mol
Exact Mass221.09
IUPAC Name2-amino-3-hydroxybutanoic acid;2-oxobutanoic acid
SMILESCC(O)C(N)C(=O)O.CCC(=O)C(=O)O
InChIInChI=1S/C4H9NO3.C4H6O3/c1-2(6)3(5)4(7)8;1-2-3(5)4(6)7/h2-3,6H,5H2,1H3,(H,7,8);2H2,1H3,(H,6,7)
InChIKeyUKQCEBGANGBWAU-UHFFFAOYSA-N
XLogP-1.17
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 5-1.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-hydroxybutanoic acid;2-oxobutanoic acid?
The IUPAC name of 2-amino-3-hydroxybutanoic acid;2-oxobutanoic acid (CID 19098050) is 2-amino-3-hydroxybutanoic acid;2-oxobutanoic acid.
What is the SMILES notation for 2-amino-3-hydroxybutanoic acid;2-oxobutanoic acid?
The canonical SMILES for 2-amino-3-hydroxybutanoic acid;2-oxobutanoic acid is CC(O)C(N)C(=O)O.CCC(=O)C(=O)O.
What is the InChIKey of 2-amino-3-hydroxybutanoic acid;2-oxobutanoic acid?
The InChIKey is UKQCEBGANGBWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO3.C4H6O3/c1-2(6)3(5)4(7)8;1-2-3(5)4(6)7/h2-3,6H,5H2,1H3,(H,7,8);2H2,1H3,(H,6,7).
What are the key properties of 2-amino-3-hydroxybutanoic acid;2-oxobutanoic acid?
2-amino-3-hydroxybutanoic acid;2-oxobutanoic acid has a molecular weight of 221.21 g/mol, XLogP of -1.17, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-hydroxybutanoic acid;2-oxobutanoic acid is sourced from PubChem (CID 19098050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).