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

C8H13NO4 — CID 154028323

IUPAC2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
SMILESCC(C)(C)OC(=O)C=C(N)C(=O)O
InChIInChI=1S/C8H13NO4/c1-8(2,3)13-6(10)4-5(9)7(11)12/h4H,9H2,1-3H3,(H,11,12)
InChIKeyXZLMWHRHQBBYPI-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.26
Rot. Bonds2

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

2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid (PubChem CID 154028323) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
PubChem CID154028323
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
SMILESCC(C)(C)OC(=O)C=C(N)C(=O)O
InChIInChI=1S/C8H13NO4/c1-8(2,3)13-6(10)4-5(9)7(11)12/h4H,9H2,1-3H3,(H,11,12)
InChIKeyXZLMWHRHQBBYPI-UHFFFAOYSA-N
XLogP0.26
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl prop-2-enoate;carbamic acid
CID 162149452
tert-butyl 3-aminohex-2-enoate
CID 86021174
(E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
CID 134894311
tert-butyl prop-2-enoate
CID 158231977
(E)-but-2-enedioic acid;tert-butyl carbamate
CID 174561382
ditert-butyl (E)-2-methylbut-2-enedioate
CID 12721570
methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 173377461
2-[(2-methylpropan-2-yl)oxy]but-2-enedioic acid
CID 73457546
tert-butyl (E)-4-aminooxybut-2-enoate
CID 19790226
2-amino-4-imino-4-methoxybut-2-enoic acid
CID 174379959
tert-butyl 4-chloro-3-(chloromethyl)but-2-enoate
CID 18379383
tert-butyl prop-2-enoate;methanol
CID 174833528

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid?
The IUPAC name of 2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid (CID 154028323) is 2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid?
The canonical SMILES for 2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid is CC(C)(C)OC(=O)C=C(N)C(=O)O.
What is the InChIKey of 2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid?
The InChIKey is XZLMWHRHQBBYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-8(2,3)13-6(10)4-5(9)7(11)12/h4H,9H2,1-3H3,(H,11,12).
What are the key properties of 2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid?
2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid has a molecular weight of 187.19 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 154028323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).