2-(cyclohexylmethylcarbamoylamino)-4-methoxybutanoic acid

C13H24N2O4 — CID 55076052

IUPAC2-(cyclohexylmethylcarbamoylamino)-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)NCC1CCCCC1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-19-8-7-11(12(16)17)15-13(18)14-9-10-5-3-2-4-6-10/h10-11H,2-9H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyTUAYILHXZVVGJX-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.36
Rot. Bonds7

About 2-(cyclohexylmethylcarbamoylamino)-4-methoxybutanoic acid

2-(cyclohexylmethylcarbamoylamino)-4-methoxybutanoic acid (PubChem CID 55076052) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 2-(cyclohexylmethylcarbamoylamino)-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-(cyclohexylmethylcarbamoylamino)-4-methoxybutanoic acid
PubChem CID55076052
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name2-(cyclohexylmethylcarbamoylamino)-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)NCC1CCCCC1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-19-8-7-11(12(16)17)15-13(18)14-9-10-5-3-2-4-6-10/h10-11H,2-9H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyTUAYILHXZVVGJX-UHFFFAOYSA-N
XLogP1.36
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethylcarbamoylamino)-4-methoxybutanoic acid?
The IUPAC name of 2-(cyclohexylmethylcarbamoylamino)-4-methoxybutanoic acid (CID 55076052) is 2-(cyclohexylmethylcarbamoylamino)-4-methoxybutanoic acid.
What is the SMILES notation for 2-(cyclohexylmethylcarbamoylamino)-4-methoxybutanoic acid?
The canonical SMILES for 2-(cyclohexylmethylcarbamoylamino)-4-methoxybutanoic acid is COCCC(NC(=O)NCC1CCCCC1)C(=O)O.
What is the InChIKey of 2-(cyclohexylmethylcarbamoylamino)-4-methoxybutanoic acid?
The InChIKey is TUAYILHXZVVGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-19-8-7-11(12(16)17)15-13(18)14-9-10-5-3-2-4-6-10/h10-11H,2-9H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-(cyclohexylmethylcarbamoylamino)-4-methoxybutanoic acid?
2-(cyclohexylmethylcarbamoylamino)-4-methoxybutanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethylcarbamoylamino)-4-methoxybutanoic acid is sourced from PubChem (CID 55076052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).