2-[(4-ethoxy-4-oxobutanoyl)amino]-2-ethylbutanoic acid

C12H21NO5 — CID 79806465

IUPAC2-[(4-ethoxy-4-oxobutanoyl)amino]-2-ethylbutanoic acid
SMILESCCOC(=O)CCC(=O)NC(CC)(CC)C(=O)O
InChIInChI=1S/C12H21NO5/c1-4-12(5-2,11(16)17)13-9(14)7-8-10(15)18-6-3/h4-8H2,1-3H3,(H,13,14)(H,16,17)
InChIKeyZCXCUXMGJWCZAP-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.09
Rot. Bonds8

About 2-[(4-ethoxy-4-oxobutanoyl)amino]-2-ethylbutanoic acid

2-[(4-ethoxy-4-oxobutanoyl)amino]-2-ethylbutanoic acid (PubChem CID 79806465) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-[(4-ethoxy-4-oxobutanoyl)amino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxy-4-oxobutanoyl)amino]-2-ethylbutanoic acid
PubChem CID79806465
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name2-[(4-ethoxy-4-oxobutanoyl)amino]-2-ethylbutanoic acid
SMILESCCOC(=O)CCC(=O)NC(CC)(CC)C(=O)O
InChIInChI=1S/C12H21NO5/c1-4-12(5-2,11(16)17)13-9(14)7-8-10(15)18-6-3/h4-8H2,1-3H3,(H,13,14)(H,16,17)
InChIKeyZCXCUXMGJWCZAP-UHFFFAOYSA-N
XLogP1.09
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]amino]-2-ethylbutanoic acid
CID 79804656
ethyl 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobutanoate
CID 104630271
2-(ethoxycarbonylamino)-2-ethylbutanoic acid
CID 79806785
2-[(6-amino-4,4-dimethylhexanoyl)amino]-2-ethylbutanoic acid
CID 79803621
4-O-ethyl 1-O-methyl butanedioate
CID 522068
2-[3-(4-aminophenyl)propanoylamino]-2-ethylbutanoic acid
CID 115341581
2-[(4-ethoxy-4-oxobutanoyl)amino]-3,3-dimethylbutanoic acid
CID 43467592
2-[[2-(tert-butylamino)acetyl]amino]-2-ethylbutanoic acid
CID 79803868
ethyl 4-(3-methylbut-2-enylamino)-4-oxobutanoate
CID 103528159
benzene;4-ethoxy-4-oxobutanoic acid
CID 67333370
acetic acid;ethyl 4-oxopentanoate
CID 173361245
sodium;4-ethoxy-4-oxobutanoic acid;hydride
CID 173021123

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-4-oxobutanoyl)amino]-2-ethylbutanoic acid?
The IUPAC name of 2-[(4-ethoxy-4-oxobutanoyl)amino]-2-ethylbutanoic acid (CID 79806465) is 2-[(4-ethoxy-4-oxobutanoyl)amino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(4-ethoxy-4-oxobutanoyl)amino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(4-ethoxy-4-oxobutanoyl)amino]-2-ethylbutanoic acid is CCOC(=O)CCC(=O)NC(CC)(CC)C(=O)O.
What is the InChIKey of 2-[(4-ethoxy-4-oxobutanoyl)amino]-2-ethylbutanoic acid?
The InChIKey is ZCXCUXMGJWCZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-4-12(5-2,11(16)17)13-9(14)7-8-10(15)18-6-3/h4-8H2,1-3H3,(H,13,14)(H,16,17).
What are the key properties of 2-[(4-ethoxy-4-oxobutanoyl)amino]-2-ethylbutanoic acid?
2-[(4-ethoxy-4-oxobutanoyl)amino]-2-ethylbutanoic acid has a molecular weight of 259.30 g/mol, XLogP of 1.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-4-oxobutanoyl)amino]-2-ethylbutanoic acid is sourced from PubChem (CID 79806465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).