2-amino-3-[(2-methylpropan-2-yl)oxy]-4-oxobut-3-enoic acid

C8H13NO4 — CID 174550466

IUPAC2-amino-3-[(2-methylpropan-2-yl)oxy]-4-oxobut-3-enoic acid
SMILESCC(C)(C)OC(=C=O)C(N)C(=O)O
InChIInChI=1S/C8H13NO4/c1-8(2,3)13-5(4-10)6(9)7(11)12/h6H,9H2,1-3H3,(H,11,12)
InChIKeyRZMFMDMEYRENPJ-UHFFFAOYSA-N
MW187.19 g/mol
LogP-0.07
Rot. Bonds3

About 2-amino-3-[(2-methylpropan-2-yl)oxy]-4-oxobut-3-enoic acid

2-amino-3-[(2-methylpropan-2-yl)oxy]-4-oxobut-3-enoic acid (PubChem CID 174550466) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 2-amino-3-[(2-methylpropan-2-yl)oxy]-4-oxobut-3-enoic acid.

Molecular Properties

Compound Name2-amino-3-[(2-methylpropan-2-yl)oxy]-4-oxobut-3-enoic acid
PubChem CID174550466
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name2-amino-3-[(2-methylpropan-2-yl)oxy]-4-oxobut-3-enoic acid
SMILESCC(C)(C)OC(=C=O)C(N)C(=O)O
InChIInChI=1S/C8H13NO4/c1-8(2,3)13-5(4-10)6(9)7(11)12/h6H,9H2,1-3H3,(H,11,12)
InChIKeyRZMFMDMEYRENPJ-UHFFFAOYSA-N
XLogP-0.07
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

(2S)-3,3-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154966120
tert-butyl (2S)-2-amino-3,3-dimethylbutanoate;hydrochloride
CID 56776989
(2S)-2-[amino(hydroxy)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174431391
(2S)-2-aminopropanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 91150846
(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 89219629
2-amino-3-(oxomethylidene)pentanedioic acid
CID 160847683
tert-butyl 2-amino-3-oxo-3-(prop-2-ynylamino)propanoate
CID 87278787
3-amino-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 174431807
4-amino-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid
CID 87342926
acetic acid;(3R)-3-amino-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 88525633
tert-butyl (2S)-2-aminopropanoate;dihydrochloride
CID 142726161
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-methylpropan-2-yl)oxy]-4-oxobut-3-enoic acid?
The IUPAC name of 2-amino-3-[(2-methylpropan-2-yl)oxy]-4-oxobut-3-enoic acid (CID 174550466) is 2-amino-3-[(2-methylpropan-2-yl)oxy]-4-oxobut-3-enoic acid.
What is the SMILES notation for 2-amino-3-[(2-methylpropan-2-yl)oxy]-4-oxobut-3-enoic acid?
The canonical SMILES for 2-amino-3-[(2-methylpropan-2-yl)oxy]-4-oxobut-3-enoic acid is CC(C)(C)OC(=C=O)C(N)C(=O)O.
What is the InChIKey of 2-amino-3-[(2-methylpropan-2-yl)oxy]-4-oxobut-3-enoic acid?
The InChIKey is RZMFMDMEYRENPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-8(2,3)13-5(4-10)6(9)7(11)12/h6H,9H2,1-3H3,(H,11,12).
What are the key properties of 2-amino-3-[(2-methylpropan-2-yl)oxy]-4-oxobut-3-enoic acid?
2-amino-3-[(2-methylpropan-2-yl)oxy]-4-oxobut-3-enoic acid has a molecular weight of 187.19 g/mol, XLogP of -0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-methylpropan-2-yl)oxy]-4-oxobut-3-enoic acid is sourced from PubChem (CID 174550466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).