2-[[(4-aminocyclohexanecarbonyl)amino]methyl]butanoic acid

C12H22N2O3 — CID 65224139

IUPAC2-[[(4-aminocyclohexanecarbonyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)C1CCC(N)CC1)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-2-8(12(16)17)7-14-11(15)9-3-5-10(13)6-4-9/h8-10H,2-7,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyOQKGBSPOHBRFEX-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.73
Rot. Bonds5

About 2-[[(4-aminocyclohexanecarbonyl)amino]methyl]butanoic acid

2-[[(4-aminocyclohexanecarbonyl)amino]methyl]butanoic acid (PubChem CID 65224139) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-[[(4-aminocyclohexanecarbonyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(4-aminocyclohexanecarbonyl)amino]methyl]butanoic acid
PubChem CID65224139
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-[[(4-aminocyclohexanecarbonyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)C1CCC(N)CC1)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-2-8(12(16)17)7-14-11(15)9-3-5-10(13)6-4-9/h8-10H,2-7,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyOQKGBSPOHBRFEX-UHFFFAOYSA-N
XLogP0.73
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-aminocyclohexanecarbonyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(4-aminocyclohexanecarbonyl)amino]methyl]butanoic acid (CID 65224139) is 2-[[(4-aminocyclohexanecarbonyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(4-aminocyclohexanecarbonyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(4-aminocyclohexanecarbonyl)amino]methyl]butanoic acid is CCC(CNC(=O)C1CCC(N)CC1)C(=O)O.
What is the InChIKey of 2-[[(4-aminocyclohexanecarbonyl)amino]methyl]butanoic acid?
The InChIKey is OQKGBSPOHBRFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-2-8(12(16)17)7-14-11(15)9-3-5-10(13)6-4-9/h8-10H,2-7,13H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[(4-aminocyclohexanecarbonyl)amino]methyl]butanoic acid?
2-[[(4-aminocyclohexanecarbonyl)amino]methyl]butanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-aminocyclohexanecarbonyl)amino]methyl]butanoic acid is sourced from PubChem (CID 65224139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).