ethyl 4-amino-4-oxo-2-(2-oxoethyl)butanoate

C8H13NO4 — CID 141031840

IUPACethyl 4-amino-4-oxo-2-(2-oxoethyl)butanoate
SMILESCCOC(=O)C(CC=O)CC(N)=O
InChIInChI=1S/C8H13NO4/c1-2-13-8(12)6(3-4-10)5-7(9)11/h4,6H,2-3,5H2,1H3,(H2,9,11)
InChIKeyWTNCSTCVONQHOM-UHFFFAOYSA-N
MW187.19 g/mol
LogP-0.37
Rot. Bonds6

About ethyl 4-amino-4-oxo-2-(2-oxoethyl)butanoate

ethyl 4-amino-4-oxo-2-(2-oxoethyl)butanoate (PubChem CID 141031840) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is ethyl 4-amino-4-oxo-2-(2-oxoethyl)butanoate.

Molecular Properties

Compound Nameethyl 4-amino-4-oxo-2-(2-oxoethyl)butanoate
PubChem CID141031840
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Nameethyl 4-amino-4-oxo-2-(2-oxoethyl)butanoate
SMILESCCOC(=O)C(CC=O)CC(N)=O
InChIInChI=1S/C8H13NO4/c1-2-13-8(12)6(3-4-10)5-7(9)11/h4,6H,2-3,5H2,1H3,(H2,9,11)
InChIKeyWTNCSTCVONQHOM-UHFFFAOYSA-N
XLogP-0.37
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-hydroxy-4-oxobutanoate
CID 78382664
ethyl (2S)-2-amino-4-oxobutanoate
CID 174339605
ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
CID 164735216
ethyl (2R)-4-oxo-2-[[(2S)-oxolan-2-yl]methyl]butanoate
CID 135077669
ethyl (2S)-4-oxo-2-triethylsilyloxybutanoate
CID 11448351
ethyl 2-(methylamino)-4-oxobutanoate
CID 145228105
ethyl 6-amino-3,4-dimethyl-6-oxohexanoate
CID 59188853
tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810
ethyl 2-ethylbutanoate;λ2-stannane
CID 175348208
3-methylbutanamide;propanal
CID 145275365
(3S,4R)-3-hydroxy-4-methyl-6-oxohexanamide
CID 118374709
sodium;ethyl 2-ethylbutanoate;hydride
CID 174848178

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-4-oxo-2-(2-oxoethyl)butanoate?
The IUPAC name of ethyl 4-amino-4-oxo-2-(2-oxoethyl)butanoate (CID 141031840) is ethyl 4-amino-4-oxo-2-(2-oxoethyl)butanoate.
What is the SMILES notation for ethyl 4-amino-4-oxo-2-(2-oxoethyl)butanoate?
The canonical SMILES for ethyl 4-amino-4-oxo-2-(2-oxoethyl)butanoate is CCOC(=O)C(CC=O)CC(N)=O.
What is the InChIKey of ethyl 4-amino-4-oxo-2-(2-oxoethyl)butanoate?
The InChIKey is WTNCSTCVONQHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-2-13-8(12)6(3-4-10)5-7(9)11/h4,6H,2-3,5H2,1H3,(H2,9,11).
What are the key properties of ethyl 4-amino-4-oxo-2-(2-oxoethyl)butanoate?
ethyl 4-amino-4-oxo-2-(2-oxoethyl)butanoate has a molecular weight of 187.19 g/mol, XLogP of -0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-4-oxo-2-(2-oxoethyl)butanoate is sourced from PubChem (CID 141031840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).