4-methyl-1-[[2-methyl-3-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid

C13H24N2O3 — CID 79202744

IUPAC4-methyl-1-[[2-methyl-3-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
SMILESCNCC(C)C(=O)NC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C13H24N2O3/c1-9-4-6-13(7-5-9,12(17)18)15-11(16)10(2)8-14-3/h9-10,14H,4-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyQVMOLIUYOXBRQO-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.99
Rot. Bonds5

About 4-methyl-1-[[2-methyl-3-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid

4-methyl-1-[[2-methyl-3-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 79202744) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-methyl-1-[[2-methyl-3-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[[2-methyl-3-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID79202744
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name4-methyl-1-[[2-methyl-3-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
SMILESCNCC(C)C(=O)NC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C13H24N2O3/c1-9-4-6-13(7-5-9,12(17)18)15-11(16)10(2)8-14-3/h9-10,14H,4-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyQVMOLIUYOXBRQO-UHFFFAOYSA-N
XLogP0.99
TPSA78.43 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 ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methoxypropanoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 115910033
4-methyl-1-(3-methylbutanoylamino)cyclohexane-1-carboxylic acid
CID 43163143
4-methyl-1-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 61465603
4-methyl-1-[[(2S)-2-phenylpropanoyl]amino]cyclohexane-1-carboxylic acid
CID 120688295
1-[(2-amino-3-methoxypropanoyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 81088836
3-methyl-1-(2-methylpropylamino)cyclopentane-1-carboxylic acid
CID 64516179
4-methyl-1-(2,3,3-trimethylbutylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 83142956
4-methyl-1-[[methyl(propan-2-yl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61181106
1-(butanoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 43163089
3-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-2-methylpropanamide
CID 62726873
1-[(2-hydroxy-2-phenylacetyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 43809184
1-[[2-(butan-2-ylamino)acetyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 61161182

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[2-methyl-3-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-[[2-methyl-3-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid (CID 79202744) is 4-methyl-1-[[2-methyl-3-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[[2-methyl-3-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-[[2-methyl-3-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid is CNCC(C)C(=O)NC1(C(=O)O)CCC(C)CC1.
What is the InChIKey of 4-methyl-1-[[2-methyl-3-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is QVMOLIUYOXBRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-9-4-6-13(7-5-9,12(17)18)15-11(16)10(2)8-14-3/h9-10,14H,4-8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-methyl-1-[[2-methyl-3-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid?
4-methyl-1-[[2-methyl-3-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 256.35 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[2-methyl-3-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79202744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).