ethyl 2,4-diamino-2-hydroxy-3-oxobutanoate

C6H12N2O4 — CID 88603843

IUPACethyl 2,4-diamino-2-hydroxy-3-oxobutanoate
SMILESCCOC(=O)C(N)(O)C(=O)CN
InChIInChI=1S/C6H12N2O4/c1-2-12-5(10)6(8,11)4(9)3-7/h11H,2-3,7-8H2,1H3
InChIKeyTUNIAFFYYSBTBX-UHFFFAOYSA-N
MW176.17 g/mol
LogP-2.28
Rot. Bonds4

About ethyl 2,4-diamino-2-hydroxy-3-oxobutanoate

ethyl 2,4-diamino-2-hydroxy-3-oxobutanoate (PubChem CID 88603843) has the molecular formula C6H12N2O4 and a molecular weight of 176.17 g/mol. Its IUPAC name is ethyl 2,4-diamino-2-hydroxy-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2,4-diamino-2-hydroxy-3-oxobutanoate
PubChem CID88603843
Molecular FormulaC6H12N2O4
Molecular Weight176.17 g/mol
Exact Mass176.08
IUPAC Nameethyl 2,4-diamino-2-hydroxy-3-oxobutanoate
SMILESCCOC(=O)C(N)(O)C(=O)CN
InChIInChI=1S/C6H12N2O4/c1-2-12-5(10)6(8,11)4(9)3-7/h11H,2-3,7-8H2,1H3
InChIKeyTUNIAFFYYSBTBX-UHFFFAOYSA-N
XLogP-2.28
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-2.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

azane;ethyl 4-amino-2-hydroxy-2-methyl-3-oxobutanoate;oxalic acid
CID 87661931
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate
CID 101013682
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
diethyl 2-hydroxy-2-(3,3,3-trifluoro-2-oxopropyl)propanedioate
CID 174437324
ethyl 2-amino-2-methylbutanoate;hydrochloride
CID 175342051
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
ethyl (2S)-2-amino-2-methyl-3-sulfanylpropanoate
CID 45082477
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
ethyl 2-aminoacetate
CID 45039361
diethyl 2-tert-butyl-2-dimethylsilyloxypropanedioate
CID 173377315

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-diamino-2-hydroxy-3-oxobutanoate?
The IUPAC name of ethyl 2,4-diamino-2-hydroxy-3-oxobutanoate (CID 88603843) is ethyl 2,4-diamino-2-hydroxy-3-oxobutanoate.
What is the SMILES notation for ethyl 2,4-diamino-2-hydroxy-3-oxobutanoate?
The canonical SMILES for ethyl 2,4-diamino-2-hydroxy-3-oxobutanoate is CCOC(=O)C(N)(O)C(=O)CN.
What is the InChIKey of ethyl 2,4-diamino-2-hydroxy-3-oxobutanoate?
The InChIKey is TUNIAFFYYSBTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O4/c1-2-12-5(10)6(8,11)4(9)3-7/h11H,2-3,7-8H2,1H3.
What are the key properties of ethyl 2,4-diamino-2-hydroxy-3-oxobutanoate?
ethyl 2,4-diamino-2-hydroxy-3-oxobutanoate has a molecular weight of 176.17 g/mol, XLogP of -2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-diamino-2-hydroxy-3-oxobutanoate is sourced from PubChem (CID 88603843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).