1-[(2-acetamido-3-methylbutanoyl)amino]cyclohexane-1-carboxylic acid

C14H24N2O4 — CID 43358901

IUPAC1-[(2-acetamido-3-methylbutanoyl)amino]cyclohexane-1-carboxylic acid
SMILESCC(=O)NC(C(=O)NC1(C(=O)O)CCCCC1)C(C)C
InChIInChI=1S/C14H24N2O4/c1-9(2)11(15-10(3)17)12(18)16-14(13(19)20)7-5-4-6-8-14/h9,11H,4-8H2,1-3H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyIUMWJKLNCGWFQX-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.05
Rot. Bonds5

About 1-[(2-acetamido-3-methylbutanoyl)amino]cyclohexane-1-carboxylic acid

1-[(2-acetamido-3-methylbutanoyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 43358901) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-[(2-acetamido-3-methylbutanoyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-acetamido-3-methylbutanoyl)amino]cyclohexane-1-carboxylic acid
PubChem CID43358901
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Name1-[(2-acetamido-3-methylbutanoyl)amino]cyclohexane-1-carboxylic acid
SMILESCC(=O)NC(C(=O)NC1(C(=O)O)CCCCC1)C(C)C
InChIInChI=1S/C14H24N2O4/c1-9(2)11(15-10(3)17)12(18)16-14(13(19)20)7-5-4-6-8-14/h9,11H,4-8H2,1-3H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyIUMWJKLNCGWFQX-UHFFFAOYSA-N
XLogP1.05
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-acetamido-3-methylbutanoyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2-acetamido-3-methylbutanoyl)amino]cyclohexane-1-carboxylic acid (CID 43358901) is 1-[(2-acetamido-3-methylbutanoyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-acetamido-3-methylbutanoyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2-acetamido-3-methylbutanoyl)amino]cyclohexane-1-carboxylic acid is CC(=O)NC(C(=O)NC1(C(=O)O)CCCCC1)C(C)C.
What is the InChIKey of 1-[(2-acetamido-3-methylbutanoyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is IUMWJKLNCGWFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-9(2)11(15-10(3)17)12(18)16-14(13(19)20)7-5-4-6-8-14/h9,11H,4-8H2,1-3H3,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 1-[(2-acetamido-3-methylbutanoyl)amino]cyclohexane-1-carboxylic acid?
1-[(2-acetamido-3-methylbutanoyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 284.36 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-acetamido-3-methylbutanoyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 43358901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).