2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoic acid

C11H20N2O3 — CID 77100771

IUPAC2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoic acid
SMILESCCC(=CCN(CC)CC(=O)NC)C(=O)O
InChIInChI=1S/C11H20N2O3/c1-4-9(11(15)16)6-7-13(5-2)8-10(14)12-3/h6H,4-5,7-8H2,1-3H3,(H,12,14)(H,15,16)
InChIKeyJFRMOUKOMDPVAR-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.48
Rot. Bonds7

About 2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoic acid

2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoic acid (PubChem CID 77100771) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoic acid
PubChem CID77100771
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoic acid
SMILESCCC(=CCN(CC)CC(=O)NC)C(=O)O
InChIInChI=1S/C11H20N2O3/c1-4-9(11(15)16)6-7-13(5-2)8-10(14)12-3/h6H,4-5,7-8H2,1-3H3,(H,12,14)(H,15,16)
InChIKeyJFRMOUKOMDPVAR-UHFFFAOYSA-N
XLogP0.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoic acid (CID 77100771) is 2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoic acid is CCC(=CCN(CC)CC(=O)NC)C(=O)O.
What is the InChIKey of 2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoic acid?
The InChIKey is JFRMOUKOMDPVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-4-9(11(15)16)6-7-13(5-2)8-10(14)12-3/h6H,4-5,7-8H2,1-3H3,(H,12,14)(H,15,16).
What are the key properties of 2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoic acid?
2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoic acid has a molecular weight of 228.29 g/mol, XLogP of 0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoic acid is sourced from PubChem (CID 77100771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).