4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid

C7H13NO4 — CID 174828482

IUPAC4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid
SMILESCC(C)(N)OC(=O)CCC(=O)O
InChIInChI=1S/C7H13NO4/c1-7(2,8)12-6(11)4-3-5(9)10/h3-4,8H2,1-2H3,(H,9,10)
InChIKeyGKLZLVLOKHBTBZ-UHFFFAOYSA-N
MW175.18 g/mol
LogP0.09
Rot. Bonds4

About 4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid

4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid (PubChem CID 174828482) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is 4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid
PubChem CID174828482
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid
SMILESCC(C)(N)OC(=O)CCC(=O)O
InChIInChI=1S/C7H13NO4/c1-7(2,8)12-6(11)4-3-5(9)10/h3-4,8H2,1-2H3,(H,9,10)
InChIKeyGKLZLVLOKHBTBZ-UHFFFAOYSA-N
XLogP0.09
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid;1,2,5-oxadiazole
CID 174828481
4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid
CID 90399404
4-oxo-4-(2,2,4,6,6-pentamethylheptan-4-yloxy)butanoic acid
CID 172815297
4-[3-(2-methylbutan-2-yloxy)-3-oxopropoxy]-4-oxobutanoic acid
CID 20776605
4-(5-hydroxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoic acid
CID 87141703
potassium;2-aminopropan-2-yl tetradecanoate;hydride
CID 173096549
4-oxo-4-(2,2,3,3-tetramethylbutoxy)butanoic acid
CID 156630139
4-oxo-4-(2-prop-2-enoyloxypropan-2-yloxy)butanoic acid
CID 139728665
4-[5-(2-methylbutan-2-yloxy)-5-oxopentoxy]-4-oxobutanoic acid
CID 59270037
4-oxo-4-[2-(2,2,3,3-tetramethylbutanoyloxy)ethoxy]butanoic acid
CID 146297894
4-amino-4-methylpentanoic acid
CID 158438218
1-aminopropane-1,1-diol;butanedioic acid
CID 175193728

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid?
The IUPAC name of 4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid (CID 174828482) is 4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid is CC(C)(N)OC(=O)CCC(=O)O.
What is the InChIKey of 4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid?
The InChIKey is GKLZLVLOKHBTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c1-7(2,8)12-6(11)4-3-5(9)10/h3-4,8H2,1-2H3,(H,9,10).
What are the key properties of 4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid?
4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid has a molecular weight of 175.18 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid is sourced from PubChem (CID 174828482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).