2-(1-hydroxyethylamino)-3-oxobutanoic acid

C6H11NO4 — CID 88752584

IUPAC2-(1-hydroxyethylamino)-3-oxobutanoic acid
SMILESCC(=O)C(NC(C)O)C(=O)O
InChIInChI=1S/C6H11NO4/c1-3(8)5(6(10)11)7-4(2)9/h4-5,7,9H,1-2H3,(H,10,11)
InChIKeyMLPNDIPKVBLTAE-UHFFFAOYSA-N
MW161.16 g/mol
LogP-1.04
Rot. Bonds4

About 2-(1-hydroxyethylamino)-3-oxobutanoic acid

2-(1-hydroxyethylamino)-3-oxobutanoic acid (PubChem CID 88752584) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is 2-(1-hydroxyethylamino)-3-oxobutanoic acid.

Molecular Properties

Compound Name2-(1-hydroxyethylamino)-3-oxobutanoic acid
PubChem CID88752584
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Name2-(1-hydroxyethylamino)-3-oxobutanoic acid
SMILESCC(=O)C(NC(C)O)C(=O)O
InChIInChI=1S/C6H11NO4/c1-3(8)5(6(10)11)7-4(2)9/h4-5,7,9H,1-2H3,(H,10,11)
InChIKeyMLPNDIPKVBLTAE-UHFFFAOYSA-N
XLogP-1.04
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

N-acetyl-L-threonine
CID 152204
N-Methyl-L-threonine
CID 7010355
N-carboxy-l-threonine
CID 132280896
2-Acetamido-3-hydroxybutanoic acid
CID 4651717
n-Acetyl-d-threonine
CID 18603708
3-Hydroxy-2-(methylamino)butanoic acid
CID 21252500
Methylaminodiacetic acid
CID 22121739
[(1-Carboxypropyl)amino]propanedioic acid
CID 23422369
(2S,3S)-2-acetamido-3-hydroxybutanoic acid
CID 40492289
(3S)-4-hydroxy-3-(methylamino)butan-2-one
CID 45085120
(2S,3R)-2-(ethylamino)-3-hydroxybutanoic acid
CID 54262209
Hydroxymethylthreonine
CID 54383324

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyethylamino)-3-oxobutanoic acid?
The IUPAC name of 2-(1-hydroxyethylamino)-3-oxobutanoic acid (CID 88752584) is 2-(1-hydroxyethylamino)-3-oxobutanoic acid.
What is the SMILES notation for 2-(1-hydroxyethylamino)-3-oxobutanoic acid?
The canonical SMILES for 2-(1-hydroxyethylamino)-3-oxobutanoic acid is CC(=O)C(NC(C)O)C(=O)O.
What is the InChIKey of 2-(1-hydroxyethylamino)-3-oxobutanoic acid?
The InChIKey is MLPNDIPKVBLTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4/c1-3(8)5(6(10)11)7-4(2)9/h4-5,7,9H,1-2H3,(H,10,11).
What are the key properties of 2-(1-hydroxyethylamino)-3-oxobutanoic acid?
2-(1-hydroxyethylamino)-3-oxobutanoic acid has a molecular weight of 161.16 g/mol, XLogP of -1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethylamino)-3-oxobutanoic acid is sourced from PubChem (CID 88752584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).