3-ethoxy-2-(2-ethylbutanoylamino)-3-oxopropanoic acid

C11H19NO5 — CID 19068515

IUPAC3-ethoxy-2-(2-ethylbutanoylamino)-3-oxopropanoic acid
SMILESCCOC(=O)C(NC(=O)C(CC)CC)C(=O)O
InChIInChI=1S/C11H19NO5/c1-4-7(5-2)9(13)12-8(10(14)15)11(16)17-6-3/h7-8H,4-6H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyCVQQGYFOKCNAIM-UHFFFAOYSA-N
MW245.27 g/mol
LogP0.56
Rot. Bonds7

About 3-ethoxy-2-(2-ethylbutanoylamino)-3-oxopropanoic acid

3-ethoxy-2-(2-ethylbutanoylamino)-3-oxopropanoic acid (PubChem CID 19068515) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is 3-ethoxy-2-(2-ethylbutanoylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-(2-ethylbutanoylamino)-3-oxopropanoic acid
PubChem CID19068515
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name3-ethoxy-2-(2-ethylbutanoylamino)-3-oxopropanoic acid
SMILESCCOC(=O)C(NC(=O)C(CC)CC)C(=O)O
InChIInChI=1S/C11H19NO5/c1-4-7(5-2)9(13)12-8(10(14)15)11(16)17-6-3/h7-8H,4-6H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyCVQQGYFOKCNAIM-UHFFFAOYSA-N
XLogP0.56
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(2-propylpentanoylamino)propanedioate
CID 82989756
(2S)-2-(2-ethylbutanoylamino)-3-methylpentanoic acid
CID 61173595
2-(2-ethylbutanoylamino)pentanoic acid
CID 43630315
ethyl 2-ethylbutanoate;λ2-stannane
CID 175348208
diethyl 2-(2-aminopentanoylamino)propanedioate
CID 119275264
sodium;ethyl 2-ethylbutanoate;hydride
CID 174848178
3-ethoxy-2-[(2-hydroxyimino-4-methylpentanoyl)amino]-3-oxopropanoic acid
CID 86749040
(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoic acid
CID 61143229
2-(2-ethylbutanoylamino)-3-hydroxybutanoic acid
CID 21201077
2-[[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]methyl]butanoic acid
CID 65221246
diethyl 2-(butanoylamino)propanedioate
CID 13130446
ethyl 2-(methylaminomethyl)butanoate
CID 23272258

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-(2-ethylbutanoylamino)-3-oxopropanoic acid?
The IUPAC name of 3-ethoxy-2-(2-ethylbutanoylamino)-3-oxopropanoic acid (CID 19068515) is 3-ethoxy-2-(2-ethylbutanoylamino)-3-oxopropanoic acid.
What is the SMILES notation for 3-ethoxy-2-(2-ethylbutanoylamino)-3-oxopropanoic acid?
The canonical SMILES for 3-ethoxy-2-(2-ethylbutanoylamino)-3-oxopropanoic acid is CCOC(=O)C(NC(=O)C(CC)CC)C(=O)O.
What is the InChIKey of 3-ethoxy-2-(2-ethylbutanoylamino)-3-oxopropanoic acid?
The InChIKey is CVQQGYFOKCNAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5/c1-4-7(5-2)9(13)12-8(10(14)15)11(16)17-6-3/h7-8H,4-6H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 3-ethoxy-2-(2-ethylbutanoylamino)-3-oxopropanoic acid?
3-ethoxy-2-(2-ethylbutanoylamino)-3-oxopropanoic acid has a molecular weight of 245.27 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-(2-ethylbutanoylamino)-3-oxopropanoic acid is sourced from PubChem (CID 19068515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).