4-(1-hydroxyethylamino)-3-oxobutanoic acid

C6H11NO4 — CID 88752581

IUPAC4-(1-hydroxyethylamino)-3-oxobutanoic acid
SMILESCC(O)NCC(=O)CC(=O)O
InChIInChI=1S/C6H11NO4/c1-4(8)7-3-5(9)2-6(10)11/h4,7-8H,2-3H2,1H3,(H,10,11)
InChIKeyCQEXMIBISQRSDI-UHFFFAOYSA-N
MW161.16 g/mol
LogP-1.04
Rot. Bonds5

About 4-(1-hydroxyethylamino)-3-oxobutanoic acid

4-(1-hydroxyethylamino)-3-oxobutanoic acid (PubChem CID 88752581) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is 4-(1-hydroxyethylamino)-3-oxobutanoic acid.

Molecular Properties

Compound Name4-(1-hydroxyethylamino)-3-oxobutanoic acid
PubChem CID88752581
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Name4-(1-hydroxyethylamino)-3-oxobutanoic acid
SMILESCC(O)NCC(=O)CC(=O)O
InChIInChI=1S/C6H11NO4/c1-4(8)7-3-5(9)2-6(10)11/h4,7-8H,2-3H2,1H3,(H,10,11)
InChIKeyCQEXMIBISQRSDI-UHFFFAOYSA-N
XLogP-1.04
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
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

5-methyl-3,7-dioxononanedioic acid
CID 23344572
2-hydroxypropanoic acid;propanedioic acid
CID 87923632
6-methyl-3,5-dioxoheptanoic acid;silver
CID 159846801
alumane;bis(3-oxobutanoic acid);propan-2-ol
CID 175404831
1-(methylamino)ethanol;propanoic acid
CID 173051443
2-hydroxyacetic acid;1-(1-hydroxyethylamino)ethanol
CID 173051150
11-hydroxy-3-oxododecanoic acid
CID 644255
hydrazine;3-oxopentanedioic acid
CID 175290399
2-amino-3-(1-hydroxyethylamino)propanoic acid
CID 130791522
2-hydroxypropanoic acid;propanedioic acid;propanoic acid
CID 172861837
hexanedioic acid;1-(1-hydroxyethylamino)ethanol
CID 87300417
2-(carboxymethylamino)propanoic acid
CID 2764308

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxyethylamino)-3-oxobutanoic acid?
The IUPAC name of 4-(1-hydroxyethylamino)-3-oxobutanoic acid (CID 88752581) is 4-(1-hydroxyethylamino)-3-oxobutanoic acid.
What is the SMILES notation for 4-(1-hydroxyethylamino)-3-oxobutanoic acid?
The canonical SMILES for 4-(1-hydroxyethylamino)-3-oxobutanoic acid is CC(O)NCC(=O)CC(=O)O.
What is the InChIKey of 4-(1-hydroxyethylamino)-3-oxobutanoic acid?
The InChIKey is CQEXMIBISQRSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4/c1-4(8)7-3-5(9)2-6(10)11/h4,7-8H,2-3H2,1H3,(H,10,11).
What are the key properties of 4-(1-hydroxyethylamino)-3-oxobutanoic acid?
4-(1-hydroxyethylamino)-3-oxobutanoic acid has a molecular weight of 161.16 g/mol, XLogP of -1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxyethylamino)-3-oxobutanoic acid is sourced from PubChem (CID 88752581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).