3-(carboxyamino)-3-hydroxy-4-oxobutanoic acid

C5H7NO6 — CID 118343581

IUPAC3-(carboxyamino)-3-hydroxy-4-oxobutanoic acid
SMILESO=CC(O)(CC(=O)O)NC(=O)O
InChIInChI=1S/C5H7NO6/c7-2-5(12,1-3(8)9)6-4(10)11/h2,6,12H,1H2,(H,8,9)(H,10,11)
InChIKeyJOXGVEDYFSAUPR-UHFFFAOYSA-N
MW177.11 g/mol
LogP-1.38
Rot. Bonds4

About 3-(carboxyamino)-3-hydroxy-4-oxobutanoic acid

3-(carboxyamino)-3-hydroxy-4-oxobutanoic acid (PubChem CID 118343581) has the molecular formula C5H7NO6 and a molecular weight of 177.11 g/mol. Its IUPAC name is 3-(carboxyamino)-3-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(carboxyamino)-3-hydroxy-4-oxobutanoic acid
PubChem CID118343581
Molecular FormulaC5H7NO6
Molecular Weight177.11 g/mol
Exact Mass177.03
IUPAC Name3-(carboxyamino)-3-hydroxy-4-oxobutanoic acid
SMILESO=CC(O)(CC(=O)O)NC(=O)O
InChIInChI=1S/C5H7NO6/c7-2-5(12,1-3(8)9)6-4(10)11/h2,6,12H,1H2,(H,8,9)(H,10,11)
InChIKeyJOXGVEDYFSAUPR-UHFFFAOYSA-N
XLogP-1.38
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.11
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-formyloxy-3-hydroxypentanedioic acid
CID 58104781
3-hydroxy-3,5-dimethylhex-4-enoic acid
CID 65440645
4-(carboxyamino)-3,3-dimethylbutanoic acid
CID 122599753
2-hydroxy-2-(prop-2-enoylamino)butanedioic acid
CID 135376511
2-formyl-2,3,3-trimethylpentanedioic acid
CID 88635731
6-formamido-3,3,5,5-tetramethylhexanoic acid
CID 172574666
[(3S)-3-formyl-2,2,5-trimethylhexan-3-yl]carbamic acid
CID 87725612
2-hydroxypropane-1,2,3-tricarboxylic acid;manganese
CID 90472972
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
silver 2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11587493
hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
CID 163216326

Frequently Asked Questions

What is the IUPAC name of 3-(carboxyamino)-3-hydroxy-4-oxobutanoic acid?
The IUPAC name of 3-(carboxyamino)-3-hydroxy-4-oxobutanoic acid (CID 118343581) is 3-(carboxyamino)-3-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 3-(carboxyamino)-3-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 3-(carboxyamino)-3-hydroxy-4-oxobutanoic acid is O=CC(O)(CC(=O)O)NC(=O)O.
What is the InChIKey of 3-(carboxyamino)-3-hydroxy-4-oxobutanoic acid?
The InChIKey is JOXGVEDYFSAUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO6/c7-2-5(12,1-3(8)9)6-4(10)11/h2,6,12H,1H2,(H,8,9)(H,10,11).
What are the key properties of 3-(carboxyamino)-3-hydroxy-4-oxobutanoic acid?
3-(carboxyamino)-3-hydroxy-4-oxobutanoic acid has a molecular weight of 177.11 g/mol, XLogP of -1.38, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxyamino)-3-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 118343581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).