(E)-4-amino-2-methylbut-2-enoic acid;propane

C8H17NO2 — CID 143024116

IUPAC(E)-4-amino-2-methylbut-2-enoic acid;propane
SMILESC/C(=C\CN)C(=O)O.CCC
InChIInChI=1S/C5H9NO2.C3H8/c1-4(2-3-6)5(7)8;1-3-2/h2H,3,6H2,1H3,(H,7,8);3H2,1-2H3/b4-2+;
InChIKeyRWHQCFLOEPECEU-VEELZWTKSA-N
MW159.23 g/mol
LogP1.39
Rot. Bonds2

About (E)-4-amino-2-methylbut-2-enoic acid;propane

(E)-4-amino-2-methylbut-2-enoic acid;propane (PubChem CID 143024116) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is (E)-4-amino-2-methylbut-2-enoic acid;propane.

Molecular Properties

Compound Name(E)-4-amino-2-methylbut-2-enoic acid;propane
PubChem CID143024116
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name(E)-4-amino-2-methylbut-2-enoic acid;propane
SMILESC/C(=C\CN)C(=O)O.CCC
InChIInChI=1S/C5H9NO2.C3H8/c1-4(2-3-6)5(7)8;1-3-2/h2H,3,6H2,1H3,(H,7,8);3H2,1-2H3/b4-2+;
InChIKeyRWHQCFLOEPECEU-VEELZWTKSA-N
XLogP1.39
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-2-methylbut-2-enoic acid;propane?
The IUPAC name of (E)-4-amino-2-methylbut-2-enoic acid;propane (CID 143024116) is (E)-4-amino-2-methylbut-2-enoic acid;propane.
What is the SMILES notation for (E)-4-amino-2-methylbut-2-enoic acid;propane?
The canonical SMILES for (E)-4-amino-2-methylbut-2-enoic acid;propane is C/C(=C\CN)C(=O)O.CCC.
What is the InChIKey of (E)-4-amino-2-methylbut-2-enoic acid;propane?
The InChIKey is RWHQCFLOEPECEU-VEELZWTKSA-N. The full InChI is InChI=1S/C5H9NO2.C3H8/c1-4(2-3-6)5(7)8;1-3-2/h2H,3,6H2,1H3,(H,7,8);3H2,1-2H3/b4-2+;.
What are the key properties of (E)-4-amino-2-methylbut-2-enoic acid;propane?
(E)-4-amino-2-methylbut-2-enoic acid;propane has a molecular weight of 159.23 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-2-methylbut-2-enoic acid;propane is sourced from PubChem (CID 143024116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).