3-[1-adamantyl-(2-methoxyacetyl)amino]propanoic acid

C16H25NO4 — CID 82325701

IUPAC3-[1-adamantyl-(2-methoxyacetyl)amino]propanoic acid
SMILESCOCC(=O)N(CCC(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H25NO4/c1-21-10-14(18)17(3-2-15(19)20)16-7-11-4-12(8-16)6-13(5-11)9-16/h11-13H,2-10H2,1H3,(H,19,20)
InChIKeyPRLUVODPAIFCQP-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.90
Rot. Bonds6

About 3-[1-adamantyl-(2-methoxyacetyl)amino]propanoic acid

3-[1-adamantyl-(2-methoxyacetyl)amino]propanoic acid (PubChem CID 82325701) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-[1-adamantyl-(2-methoxyacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[1-adamantyl-(2-methoxyacetyl)amino]propanoic acid
PubChem CID82325701
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name3-[1-adamantyl-(2-methoxyacetyl)amino]propanoic acid
SMILESCOCC(=O)N(CCC(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H25NO4/c1-21-10-14(18)17(3-2-15(19)20)16-7-11-4-12(8-16)6-13(5-11)9-16/h11-13H,2-10H2,1H3,(H,19,20)
InChIKeyPRLUVODPAIFCQP-UHFFFAOYSA-N
XLogP1.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-adamantyl-(2-methoxyacetyl)amino]propanoic acid?
The IUPAC name of 3-[1-adamantyl-(2-methoxyacetyl)amino]propanoic acid (CID 82325701) is 3-[1-adamantyl-(2-methoxyacetyl)amino]propanoic acid.
What is the SMILES notation for 3-[1-adamantyl-(2-methoxyacetyl)amino]propanoic acid?
The canonical SMILES for 3-[1-adamantyl-(2-methoxyacetyl)amino]propanoic acid is COCC(=O)N(CCC(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[1-adamantyl-(2-methoxyacetyl)amino]propanoic acid?
The InChIKey is PRLUVODPAIFCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-21-10-14(18)17(3-2-15(19)20)16-7-11-4-12(8-16)6-13(5-11)9-16/h11-13H,2-10H2,1H3,(H,19,20).
What are the key properties of 3-[1-adamantyl-(2-methoxyacetyl)amino]propanoic acid?
3-[1-adamantyl-(2-methoxyacetyl)amino]propanoic acid has a molecular weight of 295.38 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-adamantyl-(2-methoxyacetyl)amino]propanoic acid is sourced from PubChem (CID 82325701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).