4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid

C9H15NO5 — CID 76989109

IUPAC4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid
SMILESCOC(=O)CC(NC(=O)C(C)C)C(=O)O
InChIInChI=1S/C9H15NO5/c1-5(2)8(12)10-6(9(13)14)4-7(11)15-3/h5-6H,4H2,1-3H3,(H,10,12)(H,13,14)
InChIKeyMVQFMVFPBATHBI-UHFFFAOYSA-N
MW217.22 g/mol
LogP-0.23
Rot. Bonds5

About 4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid

4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid (PubChem CID 76989109) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is 4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid
PubChem CID76989109
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid
SMILESCOC(=O)CC(NC(=O)C(C)C)C(=O)O
InChIInChI=1S/C9H15NO5/c1-5(2)8(12)10-6(9(13)14)4-7(11)15-3/h5-6H,4H2,1-3H3,(H,10,12)(H,13,14)
InChIKeyMVQFMVFPBATHBI-UHFFFAOYSA-N
XLogP-0.23
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[3-(ethylamino)-2-methylpropanoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307482
(2S)-2-(2-cyclopropylpropanoylamino)-4-methoxy-4-oxobutanoic acid
CID 83146560
(2R)-4-methoxy-2-methyl-4-oxobutanoic acid
CID 6398856
2-[[2-amino-3-[[2-amino-3-[(1-carboxy-3-methoxy-3-oxopropyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]butanedioic acid;dihydrochloride
CID 51353155
(2S)-4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)-4-oxobutanoic acid
CID 63305245
(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 80741011
(2S)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 104908451
(2S)-2-[(2-amino-5-methoxypentanoyl)amino]-4-methoxy-4-oxobutanoic acid
CID 81088787
(2S)-4-methoxy-2-[(2-methoxy-2-methylpropanoyl)amino]-4-oxobutanoic acid
CID 103018649
(2S)-4-methoxy-4-oxo-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid
CID 66476655
(2S)-4-methoxy-4-oxo-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 63307314
5-methoxy-2-(2-methylpropanoylamino)pentanoic acid
CID 81077391

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid?
The IUPAC name of 4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid (CID 76989109) is 4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid is COC(=O)CC(NC(=O)C(C)C)C(=O)O.
What is the InChIKey of 4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid?
The InChIKey is MVQFMVFPBATHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5/c1-5(2)8(12)10-6(9(13)14)4-7(11)15-3/h5-6H,4H2,1-3H3,(H,10,12)(H,13,14).
What are the key properties of 4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid?
4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid has a molecular weight of 217.22 g/mol, XLogP of -0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 76989109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).