1-(2-acetamidopropanoylamino)-4-methylcyclohexane-1-carboxylic acid

C13H22N2O4 — CID 43360569

IUPAC1-(2-acetamidopropanoylamino)-4-methylcyclohexane-1-carboxylic acid
SMILESCC(=O)NC(C)C(=O)NC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C13H22N2O4/c1-8-4-6-13(7-5-8,12(18)19)15-11(17)9(2)14-10(3)16/h8-9H,4-7H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyRBYDGCZYQZNYTE-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.66
Rot. Bonds4

About 1-(2-acetamidopropanoylamino)-4-methylcyclohexane-1-carboxylic acid

1-(2-acetamidopropanoylamino)-4-methylcyclohexane-1-carboxylic acid (PubChem CID 43360569) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-(2-acetamidopropanoylamino)-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-acetamidopropanoylamino)-4-methylcyclohexane-1-carboxylic acid
PubChem CID43360569
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name1-(2-acetamidopropanoylamino)-4-methylcyclohexane-1-carboxylic acid
SMILESCC(=O)NC(C)C(=O)NC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C13H22N2O4/c1-8-4-6-13(7-5-8,12(18)19)15-11(17)9(2)14-10(3)16/h8-9H,4-7H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyRBYDGCZYQZNYTE-UHFFFAOYSA-N
XLogP0.66
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-acetamidopropanoylamino)-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-acetamidopropanoylamino)-4-methylcyclohexane-1-carboxylic acid (CID 43360569) is 1-(2-acetamidopropanoylamino)-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-acetamidopropanoylamino)-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-acetamidopropanoylamino)-4-methylcyclohexane-1-carboxylic acid is CC(=O)NC(C)C(=O)NC1(C(=O)O)CCC(C)CC1.
What is the InChIKey of 1-(2-acetamidopropanoylamino)-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is RBYDGCZYQZNYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-8-4-6-13(7-5-8,12(18)19)15-11(17)9(2)14-10(3)16/h8-9H,4-7H2,1-3H3,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 1-(2-acetamidopropanoylamino)-4-methylcyclohexane-1-carboxylic acid?
1-(2-acetamidopropanoylamino)-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetamidopropanoylamino)-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 43360569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).