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

C6H11NO4 — CID 88750048

IUPAC2-(2-hydroxyethylamino)-3-oxobutanoic acid
SMILESCC(=O)C(NCCO)C(=O)O
InChIInChI=1S/C6H11NO4/c1-4(9)5(6(10)11)7-2-3-8/h5,7-8H,2-3H2,1H3,(H,10,11)
InChIKeyCRLRZHVNBKMJIA-UHFFFAOYSA-N
MW161.16 g/mol
LogP-1.39
Rot. Bonds5

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

2-(2-hydroxyethylamino)-3-oxobutanoic acid (PubChem CID 88750048) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is 2-(2-hydroxyethylamino)-3-oxobutanoic acid.

Molecular Properties

Compound Name2-(2-hydroxyethylamino)-3-oxobutanoic acid
PubChem CID88750048
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Name2-(2-hydroxyethylamino)-3-oxobutanoic acid
SMILESCC(=O)C(NCCO)C(=O)O
InChIInChI=1S/C6H11NO4/c1-4(9)5(6(10)11)7-2-3-8/h5,7-8H,2-3H2,1H3,(H,10,11)
InChIKeyCRLRZHVNBKMJIA-UHFFFAOYSA-N
XLogP-1.39
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 ≤ 5-1.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylamino)-3-oxobutanoic acid?
The IUPAC name of 2-(2-hydroxyethylamino)-3-oxobutanoic acid (CID 88750048) is 2-(2-hydroxyethylamino)-3-oxobutanoic acid.
What is the SMILES notation for 2-(2-hydroxyethylamino)-3-oxobutanoic acid?
The canonical SMILES for 2-(2-hydroxyethylamino)-3-oxobutanoic acid is CC(=O)C(NCCO)C(=O)O.
What is the InChIKey of 2-(2-hydroxyethylamino)-3-oxobutanoic acid?
The InChIKey is CRLRZHVNBKMJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4/c1-4(9)5(6(10)11)7-2-3-8/h5,7-8H,2-3H2,1H3,(H,10,11).
What are the key properties of 2-(2-hydroxyethylamino)-3-oxobutanoic acid?
2-(2-hydroxyethylamino)-3-oxobutanoic acid has a molecular weight of 161.16 g/mol, XLogP of -1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylamino)-3-oxobutanoic acid is sourced from PubChem (CID 88750048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).