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

C12H20N2O4 — CID 43341410

IUPAC1-[(2-acetamidoacetyl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC(=O)NCC(=O)NC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C12H20N2O4/c1-8-3-5-12(6-4-8,11(17)18)14-10(16)7-13-9(2)15/h8H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyYLFONLBRIAEHMQ-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.27
Rot. Bonds4

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

1-[(2-acetamidoacetyl)amino]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 43341410) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-[(2-acetamidoacetyl)amino]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-acetamidoacetyl)amino]-4-methylcyclohexane-1-carboxylic acid
PubChem CID43341410
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name1-[(2-acetamidoacetyl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC(=O)NCC(=O)NC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C12H20N2O4/c1-8-3-5-12(6-4-8,11(17)18)14-10(16)7-13-9(2)15/h8H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyYLFONLBRIAEHMQ-UHFFFAOYSA-N
XLogP0.27
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-acetamidoacetyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2-acetamidoacetyl)amino]-4-methylcyclohexane-1-carboxylic acid (CID 43341410) is 1-[(2-acetamidoacetyl)amino]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-acetamidoacetyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2-acetamidoacetyl)amino]-4-methylcyclohexane-1-carboxylic acid is CC(=O)NCC(=O)NC1(C(=O)O)CCC(C)CC1.
What is the InChIKey of 1-[(2-acetamidoacetyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is YLFONLBRIAEHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-8-3-5-12(6-4-8,11(17)18)14-10(16)7-13-9(2)15/h8H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 1-[(2-acetamidoacetyl)amino]-4-methylcyclohexane-1-carboxylic acid?
1-[(2-acetamidoacetyl)amino]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-acetamidoacetyl)amino]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 43341410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).