3-amino-4-(cyclohexylcarbamoyloxy)-2-ethylbut-2-enoic acid

C13H22N2O4 — CID 70449567

IUPAC3-amino-4-(cyclohexylcarbamoyloxy)-2-ethylbut-2-enoic acid
SMILESCCC(C(=O)O)=C(N)COC(=O)NC1CCCCC1
InChIInChI=1S/C13H22N2O4/c1-2-10(12(16)17)11(14)8-19-13(18)15-9-6-4-3-5-7-9/h9H,2-8,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyXJONZNLLEBQHBT-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.75
Rot. Bonds5

About 3-amino-4-(cyclohexylcarbamoyloxy)-2-ethylbut-2-enoic acid

3-amino-4-(cyclohexylcarbamoyloxy)-2-ethylbut-2-enoic acid (PubChem CID 70449567) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-amino-4-(cyclohexylcarbamoyloxy)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name3-amino-4-(cyclohexylcarbamoyloxy)-2-ethylbut-2-enoic acid
PubChem CID70449567
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name3-amino-4-(cyclohexylcarbamoyloxy)-2-ethylbut-2-enoic acid
SMILESCCC(C(=O)O)=C(N)COC(=O)NC1CCCCC1
InChIInChI=1S/C13H22N2O4/c1-2-10(12(16)17)11(14)8-19-13(18)15-9-6-4-3-5-7-9/h9H,2-8,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyXJONZNLLEBQHBT-UHFFFAOYSA-N
XLogP1.75
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-amino-4-(cyclohexylcarbamoyloxy)-2-ethylbut-2-enoic acid?
The IUPAC name of 3-amino-4-(cyclohexylcarbamoyloxy)-2-ethylbut-2-enoic acid (CID 70449567) is 3-amino-4-(cyclohexylcarbamoyloxy)-2-ethylbut-2-enoic acid.
What is the SMILES notation for 3-amino-4-(cyclohexylcarbamoyloxy)-2-ethylbut-2-enoic acid?
The canonical SMILES for 3-amino-4-(cyclohexylcarbamoyloxy)-2-ethylbut-2-enoic acid is CCC(C(=O)O)=C(N)COC(=O)NC1CCCCC1.
What is the InChIKey of 3-amino-4-(cyclohexylcarbamoyloxy)-2-ethylbut-2-enoic acid?
The InChIKey is XJONZNLLEBQHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-2-10(12(16)17)11(14)8-19-13(18)15-9-6-4-3-5-7-9/h9H,2-8,14H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-amino-4-(cyclohexylcarbamoyloxy)-2-ethylbut-2-enoic acid?
3-amino-4-(cyclohexylcarbamoyloxy)-2-ethylbut-2-enoic acid has a molecular weight of 270.33 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(cyclohexylcarbamoyloxy)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 70449567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).