(E)-4-oxo-4-(2-propan-2-yloxyethylamino)but-2-enoic acid

C9H15NO4 — CID 104759078

IUPAC(E)-4-oxo-4-(2-propan-2-yloxyethylamino)but-2-enoic acid
SMILESCC(C)OCCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C9H15NO4/c1-7(2)14-6-5-10-8(11)3-4-9(12)13/h3-4,7H,5-6H2,1-2H3,(H,10,11)(H,12,13)/b4-3+
InChIKeyNGNQZQYELWXGSQ-ONEGZZNKSA-N
MW201.22 g/mol
LogP0.17
Rot. Bonds6

About (E)-4-oxo-4-(2-propan-2-yloxyethylamino)but-2-enoic acid

(E)-4-oxo-4-(2-propan-2-yloxyethylamino)but-2-enoic acid (PubChem CID 104759078) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is (E)-4-oxo-4-(2-propan-2-yloxyethylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(2-propan-2-yloxyethylamino)but-2-enoic acid
PubChem CID104759078
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name(E)-4-oxo-4-(2-propan-2-yloxyethylamino)but-2-enoic acid
SMILESCC(C)OCCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C9H15NO4/c1-7(2)14-6-5-10-8(11)3-4-9(12)13/h3-4,7H,5-6H2,1-2H3,(H,10,11)(H,12,13)/b4-3+
InChIKeyNGNQZQYELWXGSQ-ONEGZZNKSA-N
XLogP0.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(2-propan-2-yloxyethylamino)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(2-propan-2-yloxyethylamino)but-2-enoic acid (CID 104759078) is (E)-4-oxo-4-(2-propan-2-yloxyethylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(2-propan-2-yloxyethylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(2-propan-2-yloxyethylamino)but-2-enoic acid is CC(C)OCCNC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-oxo-4-(2-propan-2-yloxyethylamino)but-2-enoic acid?
The InChIKey is NGNQZQYELWXGSQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H15NO4/c1-7(2)14-6-5-10-8(11)3-4-9(12)13/h3-4,7H,5-6H2,1-2H3,(H,10,11)(H,12,13)/b4-3+.
What are the key properties of (E)-4-oxo-4-(2-propan-2-yloxyethylamino)but-2-enoic acid?
(E)-4-oxo-4-(2-propan-2-yloxyethylamino)but-2-enoic acid has a molecular weight of 201.22 g/mol, XLogP of 0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(2-propan-2-yloxyethylamino)but-2-enoic acid is sourced from PubChem (CID 104759078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).