1-[[(2-amino-4-carboxybutanoyl)amino]methyl]cyclohexane-1-carboxylic acid

C13H22N2O5 — CID 115436305

IUPAC1-[[(2-amino-4-carboxybutanoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESNC(CCC(=O)O)C(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H22N2O5/c14-9(4-5-10(16)17)11(18)15-8-13(12(19)20)6-2-1-3-7-13/h9H,1-8,14H2,(H,15,18)(H,16,17)(H,19,20)
InChIKeyHFJRNGYWJHBXOF-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.33
Rot. Bonds7

About 1-[[(2-amino-4-carboxybutanoyl)amino]methyl]cyclohexane-1-carboxylic acid

1-[[(2-amino-4-carboxybutanoyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 115436305) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-[[(2-amino-4-carboxybutanoyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-amino-4-carboxybutanoyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID115436305
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name1-[[(2-amino-4-carboxybutanoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESNC(CCC(=O)O)C(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H22N2O5/c14-9(4-5-10(16)17)11(18)15-8-13(12(19)20)6-2-1-3-7-13/h9H,1-8,14H2,(H,15,18)(H,16,17)(H,19,20)
InChIKeyHFJRNGYWJHBXOF-UHFFFAOYSA-N
XLogP0.33
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[[(2R)-2-aminopentanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 107570315
1-[[[(2R)-2-aminopentanoyl]amino]methyl]cycloheptane-1-carboxylic acid
CID 107570320
1-[[(2-amino-4-carboxybutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442554
1-[(2-aminohexanoylamino)methyl]cyclopentane-1-carboxylic acid
CID 113309229
1-[[[(2R)-2-aminopentanoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 107570322
1-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 104903843
1-[(2-aminopentanoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115450692
1-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115436415
1-[(2-amino-4-carboxybutanoyl)amino]cycloheptane-1-carboxylic acid
CID 64890106
1-[[[(2R)-2-amino-2-phenylacetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115436319
1-[(4-methylpentanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 113309622
1-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115450693

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-amino-4-carboxybutanoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(2-amino-4-carboxybutanoyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 115436305) is 1-[[(2-amino-4-carboxybutanoyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-amino-4-carboxybutanoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-amino-4-carboxybutanoyl)amino]methyl]cyclohexane-1-carboxylic acid is NC(CCC(=O)O)C(=O)NCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[(2-amino-4-carboxybutanoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is HFJRNGYWJHBXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5/c14-9(4-5-10(16)17)11(18)15-8-13(12(19)20)6-2-1-3-7-13/h9H,1-8,14H2,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 1-[[(2-amino-4-carboxybutanoyl)amino]methyl]cyclohexane-1-carboxylic acid?
1-[[(2-amino-4-carboxybutanoyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 0.33, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-amino-4-carboxybutanoyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115436305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).