4-(1-carboxyethylamino)-2,3-dimethyl-4-oxobutanoic acid

C9H15NO5 — CID 103498098

IUPAC4-(1-carboxyethylamino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(NC(=O)C(C)C(C)C(=O)O)C(=O)O
InChIInChI=1S/C9H15NO5/c1-4(5(2)8(12)13)7(11)10-6(3)9(14)15/h4-6H,1-3H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyPWJVWPQBFQERGE-UHFFFAOYSA-N
MW217.22 g/mol
LogP-0.07
Rot. Bonds5

About 4-(1-carboxyethylamino)-2,3-dimethyl-4-oxobutanoic acid

4-(1-carboxyethylamino)-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103498098) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is 4-(1-carboxyethylamino)-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1-carboxyethylamino)-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103498098
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name4-(1-carboxyethylamino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(NC(=O)C(C)C(C)C(=O)O)C(=O)O
InChIInChI=1S/C9H15NO5/c1-4(5(2)8(12)13)7(11)10-6(3)9(14)15/h4-6H,1-3H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyPWJVWPQBFQERGE-UHFFFAOYSA-N
XLogP-0.07
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-(1-carboxyethylamino)-2,3-dimethyl-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobutanoic acid;molecular iodine
CID 159697138
4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103499411
(2R)-2-[[(2S)-2-sulfanylpropanoyl]amino]propanoic acid
CID 11063423
(2S)-2-[[(2S)-2-bromopropanoyl]amino]propanoic acid
CID 6933164
(2R)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoic acid
CID 101154199
(2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoic acid
CID 101154196
2-[[(2S)-2-aminopropanoyl]amino]propanoic acid;hydrochloride
CID 88920207
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoic acid
CID 5488264
2-[2-(propan-2-ylamino)propanoylamino]propanoic acid
CID 178159250
2-(2-methylbutanoylamino)propanoic acid
CID 14758658
2-(1-carboxyethylcarbamoylamino)propanoic acid
CID 14332788
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 101209600

Frequently Asked Questions

What is the IUPAC name of 4-(1-carboxyethylamino)-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(1-carboxyethylamino)-2,3-dimethyl-4-oxobutanoic acid (CID 103498098) is 4-(1-carboxyethylamino)-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(1-carboxyethylamino)-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(1-carboxyethylamino)-2,3-dimethyl-4-oxobutanoic acid is CC(NC(=O)C(C)C(C)C(=O)O)C(=O)O.
What is the InChIKey of 4-(1-carboxyethylamino)-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is PWJVWPQBFQERGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5/c1-4(5(2)8(12)13)7(11)10-6(3)9(14)15/h4-6H,1-3H3,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 4-(1-carboxyethylamino)-2,3-dimethyl-4-oxobutanoic acid?
4-(1-carboxyethylamino)-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 217.22 g/mol, XLogP of -0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-carboxyethylamino)-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103498098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).