2-ethyl-4-(2-methylpropoxyamino)but-2-enoic acid

C10H19NO3 — CID 103261588

IUPAC2-ethyl-4-(2-methylpropoxyamino)but-2-enoic acid
SMILESCCC(=CCNOCC(C)C)C(=O)O
InChIInChI=1S/C10H19NO3/c1-4-9(10(12)13)5-6-11-14-7-8(2)3/h5,8,11H,4,6-7H2,1-3H3,(H,12,13)
InChIKeyJJDFWDXDZIUAOZ-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.58
Rot. Bonds7

About 2-ethyl-4-(2-methylpropoxyamino)but-2-enoic acid

2-ethyl-4-(2-methylpropoxyamino)but-2-enoic acid (PubChem CID 103261588) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-ethyl-4-(2-methylpropoxyamino)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(2-methylpropoxyamino)but-2-enoic acid
PubChem CID103261588
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name2-ethyl-4-(2-methylpropoxyamino)but-2-enoic acid
SMILESCCC(=CCNOCC(C)C)C(=O)O
InChIInChI=1S/C10H19NO3/c1-4-9(10(12)13)5-6-11-14-7-8(2)3/h5,8,11H,4,6-7H2,1-3H3,(H,12,13)
InChIKeyJJDFWDXDZIUAOZ-UHFFFAOYSA-N
XLogP1.58
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.58
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(2-methylpropoxyamino)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(2-methylpropoxyamino)but-2-enoic acid (CID 103261588) is 2-ethyl-4-(2-methylpropoxyamino)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(2-methylpropoxyamino)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(2-methylpropoxyamino)but-2-enoic acid is CCC(=CCNOCC(C)C)C(=O)O.
What is the InChIKey of 2-ethyl-4-(2-methylpropoxyamino)but-2-enoic acid?
The InChIKey is JJDFWDXDZIUAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-4-9(10(12)13)5-6-11-14-7-8(2)3/h5,8,11H,4,6-7H2,1-3H3,(H,12,13).
What are the key properties of 2-ethyl-4-(2-methylpropoxyamino)but-2-enoic acid?
2-ethyl-4-(2-methylpropoxyamino)but-2-enoic acid has a molecular weight of 201.27 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2-methylpropoxyamino)but-2-enoic acid is sourced from PubChem (CID 103261588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).