3-[1-(1-adamantyl)ethylamino]-2-methylpropanoic acid

C16H27NO2 — CID 43538376

IUPAC3-[1-(1-adamantyl)ethylamino]-2-methylpropanoic acid
SMILESCC(CNC(C)C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C16H27NO2/c1-10(15(18)19)9-17-11(2)16-6-12-3-13(7-16)5-14(4-12)8-16/h10-14,17H,3-9H2,1-2H3,(H,18,19)
InChIKeyXYSJTWYTKGPTNR-UHFFFAOYSA-N
MW265.40 g/mol
LogP2.90
Rot. Bonds5

About 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoic acid

3-[1-(1-adamantyl)ethylamino]-2-methylpropanoic acid (PubChem CID 43538376) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-(1-adamantyl)ethylamino]-2-methylpropanoic acid
PubChem CID43538376
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name3-[1-(1-adamantyl)ethylamino]-2-methylpropanoic acid
SMILESCC(CNC(C)C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C16H27NO2/c1-10(15(18)19)9-17-11(2)16-6-12-3-13(7-16)5-14(4-12)8-16/h10-14,17H,3-9H2,1-2H3,(H,18,19)
InChIKeyXYSJTWYTKGPTNR-UHFFFAOYSA-N
XLogP2.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoic acid (CID 43538376) is 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoic acid is CC(CNC(C)C12CC3CC(CC(C3)C1)C2)C(=O)O.
What is the InChIKey of 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoic acid?
The InChIKey is XYSJTWYTKGPTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-10(15(18)19)9-17-11(2)16-6-12-3-13(7-16)5-14(4-12)8-16/h10-14,17H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoic acid?
3-[1-(1-adamantyl)ethylamino]-2-methylpropanoic acid has a molecular weight of 265.40 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 43538376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).