3-[1-(1-adamantyl)ethyl-propan-2-ylamino]propanoic acid

C18H31NO2 — CID 65057154

IUPAC3-[1-(1-adamantyl)ethyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H31NO2/c1-12(2)19(5-4-17(20)21)13(3)18-9-14-6-15(10-18)8-16(7-14)11-18/h12-16H,4-11H2,1-3H3,(H,20,21)
InChIKeyKGWMSOLYENKHLT-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.78
Rot. Bonds6

About 3-[1-(1-adamantyl)ethyl-propan-2-ylamino]propanoic acid

3-[1-(1-adamantyl)ethyl-propan-2-ylamino]propanoic acid (PubChem CID 65057154) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 3-[1-(1-adamantyl)ethyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(1-adamantyl)ethyl-propan-2-ylamino]propanoic acid
PubChem CID65057154
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name3-[1-(1-adamantyl)ethyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H31NO2/c1-12(2)19(5-4-17(20)21)13(3)18-9-14-6-15(10-18)8-16(7-14)11-18/h12-16H,4-11H2,1-3H3,(H,20,21)
InChIKeyKGWMSOLYENKHLT-UHFFFAOYSA-N
XLogP3.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[1-(1-adamantyl)ethyl-propan-2-ylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-adamantyl)ethyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[1-(1-adamantyl)ethyl-propan-2-ylamino]propanoic acid (CID 65057154) is 3-[1-(1-adamantyl)ethyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[1-(1-adamantyl)ethyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[1-(1-adamantyl)ethyl-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[1-(1-adamantyl)ethyl-propan-2-ylamino]propanoic acid?
The InChIKey is KGWMSOLYENKHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-12(2)19(5-4-17(20)21)13(3)18-9-14-6-15(10-18)8-16(7-14)11-18/h12-16H,4-11H2,1-3H3,(H,20,21).
What are the key properties of 3-[1-(1-adamantyl)ethyl-propan-2-ylamino]propanoic acid?
3-[1-(1-adamantyl)ethyl-propan-2-ylamino]propanoic acid has a molecular weight of 293.45 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-adamantyl)ethyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 65057154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).