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

C10H20N2O2 — CID 77101900

IUPAC2-ethyl-4-[methyl-[2-(methylamino)ethyl]amino]but-2-enoic acid
SMILESCCC(=CCN(C)CCNC)C(=O)O
InChIInChI=1S/C10H20N2O2/c1-4-9(10(13)14)5-7-12(3)8-6-11-2/h5,11H,4,6-8H2,1-3H3,(H,13,14)
InChIKeyOHWBSYBOXXRECY-UHFFFAOYSA-N
MW200.28 g/mol
LogP0.56
Rot. Bonds7

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

2-ethyl-4-[methyl-[2-(methylamino)ethyl]amino]but-2-enoic acid (PubChem CID 77101900) has the molecular formula C10H20N2O2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-ethyl-4-[methyl-[2-(methylamino)ethyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[methyl-[2-(methylamino)ethyl]amino]but-2-enoic acid
PubChem CID77101900
Molecular FormulaC10H20N2O2
Molecular Weight200.28 g/mol
Exact Mass200.15
IUPAC Name2-ethyl-4-[methyl-[2-(methylamino)ethyl]amino]but-2-enoic acid
SMILESCCC(=CCN(C)CCNC)C(=O)O
InChIInChI=1S/C10H20N2O2/c1-4-9(10(13)14)5-7-12(3)8-6-11-2/h5,11H,4,6-8H2,1-3H3,(H,13,14)
InChIKeyOHWBSYBOXXRECY-UHFFFAOYSA-N
XLogP0.56
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 50.56
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-[methyl-[2-(methylamino)ethyl]amino]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[methyl-[2-(methylamino)ethyl]amino]but-2-enoic acid (CID 77101900) is 2-ethyl-4-[methyl-[2-(methylamino)ethyl]amino]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[methyl-[2-(methylamino)ethyl]amino]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[methyl-[2-(methylamino)ethyl]amino]but-2-enoic acid is CCC(=CCN(C)CCNC)C(=O)O.
What is the InChIKey of 2-ethyl-4-[methyl-[2-(methylamino)ethyl]amino]but-2-enoic acid?
The InChIKey is OHWBSYBOXXRECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2/c1-4-9(10(13)14)5-7-12(3)8-6-11-2/h5,11H,4,6-8H2,1-3H3,(H,13,14).
What are the key properties of 2-ethyl-4-[methyl-[2-(methylamino)ethyl]amino]but-2-enoic acid?
2-ethyl-4-[methyl-[2-(methylamino)ethyl]amino]but-2-enoic acid has a molecular weight of 200.28 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[methyl-[2-(methylamino)ethyl]amino]but-2-enoic acid is sourced from PubChem (CID 77101900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).