3-[(2,6-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid

C13H24N2O3 — CID 122004955

IUPAC3-[(2,6-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid
SMILESCC1CCCC(C)C1NC(=O)N(C)CCC(=O)O
InChIInChI=1S/C13H24N2O3/c1-9-5-4-6-10(2)12(9)14-13(18)15(3)8-7-11(16)17/h9-10,12H,4-8H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyXBCZWYAHEFEMAW-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.93
Rot. Bonds4

About 3-[(2,6-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid

3-[(2,6-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid (PubChem CID 122004955) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[(2,6-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2,6-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid
PubChem CID122004955
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-[(2,6-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid
SMILESCC1CCCC(C)C1NC(=O)N(C)CCC(=O)O
InChIInChI=1S/C13H24N2O3/c1-9-5-4-6-10(2)12(9)14-13(18)15(3)8-7-11(16)17/h9-10,12H,4-8H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyXBCZWYAHEFEMAW-UHFFFAOYSA-N
XLogP1.93
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[methyl-(2-methylcyclopentanecarbonyl)amino]propanoic acid
CID 107175271
3-[(3,4-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid
CID 64743332
3-[(2,3-dimethylcyclohexyl)methylcarbamoyl-methylamino]propanoic acid
CID 122012715
2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid
CID 64816735
3-[methyl(oxan-3-ylcarbamoyl)amino]propanoic acid
CID 63361423
3-[methyl-[[(1S,2S)-2-methylsulfanylcyclohexyl]carbamoyl]amino]propanoic acid
CID 122015188
4-[(4-hydroxycyclohexyl)carbamoyl-methylamino]butanoic acid
CID 43329797
3-[cyclopropyl-(2-methylcyclopentyl)amino]propanoic acid
CID 65059247
1-(3-amino-3-sulfanylidenepropyl)-3-cyclobutyl-1-methylurea
CID 116658284
4-[methyl-(2-methylcyclopentanecarbonyl)amino]butanoic acid
CID 107175150
2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 79864609
3-[(3,4-dimethylpyrrolidine-1-carbonyl)-methylamino]propanoic acid
CID 79181416

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(2,6-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid (CID 122004955) is 3-[(2,6-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2,6-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(2,6-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid is CC1CCCC(C)C1NC(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[(2,6-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid?
The InChIKey is XBCZWYAHEFEMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-9-5-4-6-10(2)12(9)14-13(18)15(3)8-7-11(16)17/h9-10,12H,4-8H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 3-[(2,6-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid?
3-[(2,6-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122004955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).