4-methyl-2-[[(3,3,5-trimethylcyclohexyl)amino]methyl]pentanoic acid

C16H31NO2 — CID 122127730

IUPAC4-methyl-2-[[(3,3,5-trimethylcyclohexyl)amino]methyl]pentanoic acid
SMILESCC(C)CC(CNC1CC(C)CC(C)(C)C1)C(=O)O
InChIInChI=1S/C16H31NO2/c1-11(2)6-13(15(18)19)10-17-14-7-12(3)8-16(4,5)9-14/h11-14,17H,6-10H2,1-5H3,(H,18,19)
InChIKeyOFKKRVMYPQETQI-UHFFFAOYSA-N
MW269.43 g/mol
LogP3.54
Rot. Bonds6

About 4-methyl-2-[[(3,3,5-trimethylcyclohexyl)amino]methyl]pentanoic acid

4-methyl-2-[[(3,3,5-trimethylcyclohexyl)amino]methyl]pentanoic acid (PubChem CID 122127730) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is 4-methyl-2-[[(3,3,5-trimethylcyclohexyl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[(3,3,5-trimethylcyclohexyl)amino]methyl]pentanoic acid
PubChem CID122127730
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name4-methyl-2-[[(3,3,5-trimethylcyclohexyl)amino]methyl]pentanoic acid
SMILESCC(C)CC(CNC1CC(C)CC(C)(C)C1)C(=O)O
InChIInChI=1S/C16H31NO2/c1-11(2)6-13(15(18)19)10-17-14-7-12(3)8-16(4,5)9-14/h11-14,17H,6-10H2,1-5H3,(H,18,19)
InChIKeyOFKKRVMYPQETQI-UHFFFAOYSA-N
XLogP3.54
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[(3,3,5-trimethylcyclohexyl)amino]methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[[(3,3,5-trimethylcyclohexyl)amino]methyl]pentanoic acid (CID 122127730) is 4-methyl-2-[[(3,3,5-trimethylcyclohexyl)amino]methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[(3,3,5-trimethylcyclohexyl)amino]methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[(3,3,5-trimethylcyclohexyl)amino]methyl]pentanoic acid is CC(C)CC(CNC1CC(C)CC(C)(C)C1)C(=O)O.
What is the InChIKey of 4-methyl-2-[[(3,3,5-trimethylcyclohexyl)amino]methyl]pentanoic acid?
The InChIKey is OFKKRVMYPQETQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-11(2)6-13(15(18)19)10-17-14-7-12(3)8-16(4,5)9-14/h11-14,17H,6-10H2,1-5H3,(H,18,19).
What are the key properties of 4-methyl-2-[[(3,3,5-trimethylcyclohexyl)amino]methyl]pentanoic acid?
4-methyl-2-[[(3,3,5-trimethylcyclohexyl)amino]methyl]pentanoic acid has a molecular weight of 269.43 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(3,3,5-trimethylcyclohexyl)amino]methyl]pentanoic acid is sourced from PubChem (CID 122127730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).