2-[[(2-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid

C13H24N2O3 — CID 65223922

IUPAC2-[[(2-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)C1CCCCC1N)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-8(2)10(13(17)18)7-15-12(16)9-5-3-4-6-11(9)14/h8-11H,3-7,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyOTVIDYZIWLAICA-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.98
Rot. Bonds5

About 2-[[(2-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid

2-[[(2-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid (PubChem CID 65223922) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-[[(2-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(2-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid
PubChem CID65223922
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name2-[[(2-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)C1CCCCC1N)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-8(2)10(13(17)18)7-15-12(16)9-5-3-4-6-11(9)14/h8-11H,3-7,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyOTVIDYZIWLAICA-UHFFFAOYSA-N
XLogP0.98
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(2-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid (CID 65223922) is 2-[[(2-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(2-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(2-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid is CC(C)C(CNC(=O)C1CCCCC1N)C(=O)O.
What is the InChIKey of 2-[[(2-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid?
The InChIKey is OTVIDYZIWLAICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-8(2)10(13(17)18)7-15-12(16)9-5-3-4-6-11(9)14/h8-11H,3-7,14H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[(2-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid?
2-[[(2-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid has a molecular weight of 256.35 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65223922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).