1-[[(2-acetamidoacetyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid

C13H22N2O4 — CID 113310356

IUPAC1-[[(2-acetamidoacetyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC(=O)NCC(=O)NCC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C13H22N2O4/c1-9-3-5-13(6-4-9,12(18)19)8-15-11(17)7-14-10(2)16/h9H,3-8H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyOYPXYDQRQZDMMG-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.52
Rot. Bonds5

About 1-[[(2-acetamidoacetyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid

1-[[(2-acetamidoacetyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 113310356) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-[[(2-acetamidoacetyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-acetamidoacetyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
PubChem CID113310356
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name1-[[(2-acetamidoacetyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC(=O)NCC(=O)NCC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C13H22N2O4/c1-9-3-5-13(6-4-9,12(18)19)8-15-11(17)7-14-10(2)16/h9H,3-8H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyOYPXYDQRQZDMMG-UHFFFAOYSA-N
XLogP0.52
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442563
1-[[3-(dimethylamino)propanoylamino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115441031
1-[(3-cyclopentylpropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440979
1-[[3-(ethylamino)propanoylamino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442654
1-[(3-ethoxypropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 113310360
1-[(4-methoxybutanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440871
1-[[(4-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442615
1-[[(2,2-dimethylcyclopropyl)carbamoylamino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115443035
1-[[(1-aminocyclopentanecarbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442649
4-methyl-1-[(propan-2-yloxycarbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 115441052
4-methyl-1-[[[2-(oxan-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115440948
1-[[(2-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442601

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-acetamidoacetyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(2-acetamidoacetyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid (CID 113310356) is 1-[[(2-acetamidoacetyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-acetamidoacetyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-acetamidoacetyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid is CC(=O)NCC(=O)NCC1(C(=O)O)CCC(C)CC1.
What is the InChIKey of 1-[[(2-acetamidoacetyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is OYPXYDQRQZDMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-9-3-5-13(6-4-9,12(18)19)8-15-11(17)7-14-10(2)16/h9H,3-8H2,1-2H3,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 1-[[(2-acetamidoacetyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
1-[[(2-acetamidoacetyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-acetamidoacetyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 113310356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).