3-[1-adamantylmethyl(methyl)amino]-2-methylpropanoic acid

C16H27NO2 — CID 55007346

IUPAC3-[1-adamantylmethyl(methyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C)CC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C16H27NO2/c1-11(15(18)19)9-17(2)10-16-6-12-3-13(7-16)5-14(4-12)8-16/h11-14H,3-10H2,1-2H3,(H,18,19)
InChIKeyGLNDPZLVYIHSSG-UHFFFAOYSA-N
MW265.40 g/mol
LogP2.86
Rot. Bonds5

About 3-[1-adamantylmethyl(methyl)amino]-2-methylpropanoic acid

3-[1-adamantylmethyl(methyl)amino]-2-methylpropanoic acid (PubChem CID 55007346) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 3-[1-adamantylmethyl(methyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-adamantylmethyl(methyl)amino]-2-methylpropanoic acid
PubChem CID55007346
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name3-[1-adamantylmethyl(methyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C)CC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C16H27NO2/c1-11(15(18)19)9-17(2)10-16-6-12-3-13(7-16)5-14(4-12)8-16/h11-14H,3-10H2,1-2H3,(H,18,19)
InChIKeyGLNDPZLVYIHSSG-UHFFFAOYSA-N
XLogP2.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-adamantylmethyl(methyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[1-adamantylmethyl(methyl)amino]-2-methylpropanoic acid (CID 55007346) is 3-[1-adamantylmethyl(methyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-adamantylmethyl(methyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-adamantylmethyl(methyl)amino]-2-methylpropanoic acid is CC(CN(C)CC12CC3CC(CC(C3)C1)C2)C(=O)O.
What is the InChIKey of 3-[1-adamantylmethyl(methyl)amino]-2-methylpropanoic acid?
The InChIKey is GLNDPZLVYIHSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-11(15(18)19)9-17(2)10-16-6-12-3-13(7-16)5-14(4-12)8-16/h11-14H,3-10H2,1-2H3,(H,18,19).
What are the key properties of 3-[1-adamantylmethyl(methyl)amino]-2-methylpropanoic acid?
3-[1-adamantylmethyl(methyl)amino]-2-methylpropanoic acid has a molecular weight of 265.40 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-adamantylmethyl(methyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 55007346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).