4-acetamido-2-hydroxy-4-oxobutanoic acid

C6H9NO5 — CID 87576965

IUPAC4-acetamido-2-hydroxy-4-oxobutanoic acid
SMILESCC(=O)NC(=O)CC(O)C(=O)O
InChIInChI=1S/C6H9NO5/c1-3(8)7-5(10)2-4(9)6(11)12/h4,9H,2H2,1H3,(H,11,12)(H,7,8,10)
InChIKeyQNGVFVOHVUHTSS-UHFFFAOYSA-N
MW175.14 g/mol
LogP-1.52
Rot. Bonds3

About 4-acetamido-2-hydroxy-4-oxobutanoic acid

4-acetamido-2-hydroxy-4-oxobutanoic acid (PubChem CID 87576965) has the molecular formula C6H9NO5 and a molecular weight of 175.14 g/mol. Its IUPAC name is 4-acetamido-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-acetamido-2-hydroxy-4-oxobutanoic acid
PubChem CID87576965
Molecular FormulaC6H9NO5
Molecular Weight175.14 g/mol
Exact Mass175.05
IUPAC Name4-acetamido-2-hydroxy-4-oxobutanoic acid
SMILESCC(=O)NC(=O)CC(O)C(=O)O
InChIInChI=1S/C6H9NO5/c1-3(8)7-5(10)2-4(9)6(11)12/h4,9H,2H2,1H3,(H,11,12)(H,7,8,10)
InChIKeyQNGVFVOHVUHTSS-UHFFFAOYSA-N
XLogP-1.52
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 5-1.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-2-hydroxy-4-oxobutanoic acid?
The IUPAC name of 4-acetamido-2-hydroxy-4-oxobutanoic acid (CID 87576965) is 4-acetamido-2-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-acetamido-2-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-acetamido-2-hydroxy-4-oxobutanoic acid is CC(=O)NC(=O)CC(O)C(=O)O.
What is the InChIKey of 4-acetamido-2-hydroxy-4-oxobutanoic acid?
The InChIKey is QNGVFVOHVUHTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO5/c1-3(8)7-5(10)2-4(9)6(11)12/h4,9H,2H2,1H3,(H,11,12)(H,7,8,10).
What are the key properties of 4-acetamido-2-hydroxy-4-oxobutanoic acid?
4-acetamido-2-hydroxy-4-oxobutanoic acid has a molecular weight of 175.14 g/mol, XLogP of -1.52, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 87576965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).