(Z)-4-amino-4-oxobut-2-enoic acid;2-hydroperoxy-2-methylpropane

C8H15NO5 — CID 162190186

IUPAC(Z)-4-amino-4-oxobut-2-enoic acid;2-hydroperoxy-2-methylpropane
SMILESCC(C)(C)OO.NC(=O)/C=C\C(=O)O
InChIInChI=1S/C4H5NO3.C4H10O2/c5-3(6)1-2-4(7)8;1-4(2,3)6-5/h1-2H,(H2,5,6)(H,7,8);5H,1-3H3/b2-1-;
InChIKeyZQEQZYBTNBDCBC-ODZAUARKSA-N
MW205.21 g/mol
LogP0.39
Rot. Bonds2

About (Z)-4-amino-4-oxobut-2-enoic acid;2-hydroperoxy-2-methylpropane

(Z)-4-amino-4-oxobut-2-enoic acid;2-hydroperoxy-2-methylpropane (PubChem CID 162190186) has the molecular formula C8H15NO5 and a molecular weight of 205.21 g/mol. Its IUPAC name is (Z)-4-amino-4-oxobut-2-enoic acid;2-hydroperoxy-2-methylpropane.

Molecular Properties

Compound Name(Z)-4-amino-4-oxobut-2-enoic acid;2-hydroperoxy-2-methylpropane
PubChem CID162190186
Molecular FormulaC8H15NO5
Molecular Weight205.21 g/mol
Exact Mass205.10
IUPAC Name(Z)-4-amino-4-oxobut-2-enoic acid;2-hydroperoxy-2-methylpropane
SMILESCC(C)(C)OO.NC(=O)/C=C\C(=O)O
InChIInChI=1S/C4H5NO3.C4H10O2/c5-3(6)1-2-4(7)8;1-4(2,3)6-5/h1-2H,(H2,5,6)(H,7,8);5H,1-3H3/b2-1-;
InChIKeyZQEQZYBTNBDCBC-ODZAUARKSA-N
XLogP0.39
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-4-oxobut-2-enoic acid;2-hydroperoxy-2-methylpropane?
The IUPAC name of (Z)-4-amino-4-oxobut-2-enoic acid;2-hydroperoxy-2-methylpropane (CID 162190186) is (Z)-4-amino-4-oxobut-2-enoic acid;2-hydroperoxy-2-methylpropane.
What is the SMILES notation for (Z)-4-amino-4-oxobut-2-enoic acid;2-hydroperoxy-2-methylpropane?
The canonical SMILES for (Z)-4-amino-4-oxobut-2-enoic acid;2-hydroperoxy-2-methylpropane is CC(C)(C)OO.NC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-amino-4-oxobut-2-enoic acid;2-hydroperoxy-2-methylpropane?
The InChIKey is ZQEQZYBTNBDCBC-ODZAUARKSA-N. The full InChI is InChI=1S/C4H5NO3.C4H10O2/c5-3(6)1-2-4(7)8;1-4(2,3)6-5/h1-2H,(H2,5,6)(H,7,8);5H,1-3H3/b2-1-;.
What are the key properties of (Z)-4-amino-4-oxobut-2-enoic acid;2-hydroperoxy-2-methylpropane?
(Z)-4-amino-4-oxobut-2-enoic acid;2-hydroperoxy-2-methylpropane has a molecular weight of 205.21 g/mol, XLogP of 0.39, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-4-oxobut-2-enoic acid;2-hydroperoxy-2-methylpropane is sourced from PubChem (CID 162190186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).