4-amino-2,2,3-trimethyl-4-oxobutanoic acid

C7H13NO3 — CID 91540382

IUPAC4-amino-2,2,3-trimethyl-4-oxobutanoic acid
SMILESCC(C(N)=O)C(C)(C)C(=O)O
InChIInChI=1S/C7H13NO3/c1-4(5(8)9)7(2,3)6(10)11/h4H,1-3H3,(H2,8,9)(H,10,11)
InChIKeyYLKMNWQJOBOOMO-UHFFFAOYSA-N
MW159.18 g/mol
LogP0.22
Rot. Bonds3

About 4-amino-2,2,3-trimethyl-4-oxobutanoic acid

4-amino-2,2,3-trimethyl-4-oxobutanoic acid (PubChem CID 91540382) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is 4-amino-2,2,3-trimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2,2,3-trimethyl-4-oxobutanoic acid
PubChem CID91540382
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name4-amino-2,2,3-trimethyl-4-oxobutanoic acid
SMILESCC(C(N)=O)C(C)(C)C(=O)O
InChIInChI=1S/C7H13NO3/c1-4(5(8)9)7(2,3)6(10)11/h4H,1-3H3,(H2,8,9)(H,10,11)
InChIKeyYLKMNWQJOBOOMO-UHFFFAOYSA-N
XLogP0.22
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2,3,3-trimethylbutanamide
CID 11579125
(2R)-2,3,3-trimethylbutanamide;(2S)-2,3,3-trimethylbutanamide
CID 143175420
(E)-2,3,3,4-tetramethylhex-4-enamide
CID 145224593
4-hydroxy-2,3,3-trimethylbutanamide
CID 55284516
2,3,3,4,4-pentamethylpentanamide
CID 123826668
2,2,3-trimethyl-4-oxohexanoic acid
CID 88507803
2,2,3-trimethyl-4-oxo-4-(propan-2-ylamino)butanoic acid
CID 58462322
2,2-dimethyl-3-sulfanylbutanoic acid
CID 87558354
2-(1-amino-1-oxopropan-2-yl)sulfinyl-2-methylpropanoic acid
CID 81230491
(3R)-3-amino-2,2,4,4-tetramethylpentanoic acid
CID 50999000
2,3,3,4-tetramethylhexanamide
CID 90191700
3-(dimethylamino)-2,2-dimethylbutanoic acid
CID 115012461

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,2,3-trimethyl-4-oxobutanoic acid?
The IUPAC name of 4-amino-2,2,3-trimethyl-4-oxobutanoic acid (CID 91540382) is 4-amino-2,2,3-trimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2,2,3-trimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2,2,3-trimethyl-4-oxobutanoic acid is CC(C(N)=O)C(C)(C)C(=O)O.
What is the InChIKey of 4-amino-2,2,3-trimethyl-4-oxobutanoic acid?
The InChIKey is YLKMNWQJOBOOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-4(5(8)9)7(2,3)6(10)11/h4H,1-3H3,(H2,8,9)(H,10,11).
What are the key properties of 4-amino-2,2,3-trimethyl-4-oxobutanoic acid?
4-amino-2,2,3-trimethyl-4-oxobutanoic acid has a molecular weight of 159.18 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,2,3-trimethyl-4-oxobutanoic acid is sourced from PubChem (CID 91540382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).