2-(diethylamino)-3-methyl-4-oxobutanoic acid

C9H17NO3 — CID 143106312

IUPAC2-(diethylamino)-3-methyl-4-oxobutanoic acid
SMILESCCN(CC)C(C(=O)O)C(C)C=O
InChIInChI=1S/C9H17NO3/c1-4-10(5-2)8(9(12)13)7(3)6-11/h6-8H,4-5H2,1-3H3,(H,12,13)
InChIKeyKXQRWVQOAWVRFY-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.62
Rot. Bonds6

About 2-(diethylamino)-3-methyl-4-oxobutanoic acid

2-(diethylamino)-3-methyl-4-oxobutanoic acid (PubChem CID 143106312) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-(diethylamino)-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(diethylamino)-3-methyl-4-oxobutanoic acid
PubChem CID143106312
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name2-(diethylamino)-3-methyl-4-oxobutanoic acid
SMILESCCN(CC)C(C(=O)O)C(C)C=O
InChIInChI=1S/C9H17NO3/c1-4-10(5-2)8(9(12)13)7(3)6-11/h6-8H,4-5H2,1-3H3,(H,12,13)
InChIKeyKXQRWVQOAWVRFY-UHFFFAOYSA-N
XLogP0.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4S)-2-(diethylamino)-4-hydroxy-3-methylpentanoic acid
CID 143542214
(2S)-2-(diethylamino)propanoic acid
CID 18664197
2-(dimethylamino)-3-methyl-5-oxopentanoic acid
CID 175114199
2-[2-carboxyethyl(ethyl)amino]-3-methylpentanoic acid
CID 82328693
2,5-bis(diethylamino)hexanedioic acid
CID 175154471
acetic acid;N,N-diethylbutan-2-amine;hydroiodide
CID 87971936
ethane;2-[ethyl(methyl)amino]-3-methylpentanoic acid
CID 143677823
2-(diethylamino)-3-[(4-hydroxybenzoyl)amino]butanoic acid
CID 67056300
2-[chloro(ethyl)amino]propanoic acid
CID 21446192
(2S,3S)-3-methyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 175398441
3-[ethyl(formyl)amino]-2-methylpropanoic acid
CID 54129330
2-[bis(carboxymethyl)amino]-3-methylbutanoic acid
CID 23422375

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-3-methyl-4-oxobutanoic acid?
The IUPAC name of 2-(diethylamino)-3-methyl-4-oxobutanoic acid (CID 143106312) is 2-(diethylamino)-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 2-(diethylamino)-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 2-(diethylamino)-3-methyl-4-oxobutanoic acid is CCN(CC)C(C(=O)O)C(C)C=O.
What is the InChIKey of 2-(diethylamino)-3-methyl-4-oxobutanoic acid?
The InChIKey is KXQRWVQOAWVRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-4-10(5-2)8(9(12)13)7(3)6-11/h6-8H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 2-(diethylamino)-3-methyl-4-oxobutanoic acid?
2-(diethylamino)-3-methyl-4-oxobutanoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 143106312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).