4-[(2-aminocyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C12H20N2O3 — CID 76993018

IUPAC4-[(2-aminocyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC1CCCCC1N
InChIInChI=1S/C12H20N2O3/c1-7(8(2)12(16)17)11(15)14-10-6-4-3-5-9(10)13/h9-10H,3-6,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyVMDODWQLYPFNGE-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.79
Rot. Bonds3

About 4-[(2-aminocyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[(2-aminocyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76993018) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 4-[(2-aminocyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(2-aminocyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76993018
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name4-[(2-aminocyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC1CCCCC1N
InChIInChI=1S/C12H20N2O3/c1-7(8(2)12(16)17)11(15)14-10-6-4-3-5-9(10)13/h9-10H,3-6,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyVMDODWQLYPFNGE-UHFFFAOYSA-N
XLogP0.79
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.79
H-Bond Donors ≤ 53
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 4-[(2-aminocyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(2-aminocyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76993018) is 4-[(2-aminocyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(2-aminocyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(2-aminocyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC1CCCCC1N.
What is the InChIKey of 4-[(2-aminocyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is VMDODWQLYPFNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-7(8(2)12(16)17)11(15)14-10-6-4-3-5-9(10)13/h9-10H,3-6,13H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-[(2-aminocyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[(2-aminocyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 240.30 g/mol, XLogP of 0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminocyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76993018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).