2-(1-adamantyl)-2-[(2-phenylacetyl)amino]propanoate

C21H26NO3- — CID 57366241

IUPAC2-(1-adamantyl)-2-[(2-phenylacetyl)amino]propanoate
SMILESCC(NC(=O)Cc1ccccc1)(C(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27NO3/c1-20(19(24)25,22-18(23)10-14-5-3-2-4-6-14)21-11-15-7-16(12-21)9-17(8-15)13-21/h2-6,15-17H,7-13H2,1H3,(H,22,23)(H,24,25)/p-1
InChIKeyYQKAOHOKPKUJIB-UHFFFAOYSA-M
MW340.44 g/mol
LogP2.07
Rot. Bonds5

About 2-(1-adamantyl)-2-[(2-phenylacetyl)amino]propanoate

2-(1-adamantyl)-2-[(2-phenylacetyl)amino]propanoate (PubChem CID 57366241) has the molecular formula C21H26NO3- and a molecular weight of 340.44 g/mol. Its IUPAC name is 2-(1-adamantyl)-2-[(2-phenylacetyl)amino]propanoate.

Molecular Properties

Compound Name2-(1-adamantyl)-2-[(2-phenylacetyl)amino]propanoate
PubChem CID57366241
Molecular FormulaC21H26NO3-
Molecular Weight340.44 g/mol
Exact Mass340.19
IUPAC Name2-(1-adamantyl)-2-[(2-phenylacetyl)amino]propanoate
SMILESCC(NC(=O)Cc1ccccc1)(C(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27NO3/c1-20(19(24)25,22-18(23)10-14-5-3-2-4-6-14)21-11-15-7-16(12-21)9-17(8-15)13-21/h2-6,15-17H,7-13H2,1H3,(H,22,23)(H,24,25)/p-1
InChIKeyYQKAOHOKPKUJIB-UHFFFAOYSA-M
XLogP2.07
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-2-[(2-phenylacetyl)amino]propanoate?
The IUPAC name of 2-(1-adamantyl)-2-[(2-phenylacetyl)amino]propanoate (CID 57366241) is 2-(1-adamantyl)-2-[(2-phenylacetyl)amino]propanoate.
What is the SMILES notation for 2-(1-adamantyl)-2-[(2-phenylacetyl)amino]propanoate?
The canonical SMILES for 2-(1-adamantyl)-2-[(2-phenylacetyl)amino]propanoate is CC(NC(=O)Cc1ccccc1)(C(=O)[O-])C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-2-[(2-phenylacetyl)amino]propanoate?
The InChIKey is YQKAOHOKPKUJIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H27NO3/c1-20(19(24)25,22-18(23)10-14-5-3-2-4-6-14)21-11-15-7-16(12-21)9-17(8-15)13-21/h2-6,15-17H,7-13H2,1H3,(H,22,23)(H,24,25)/p-1.
What are the key properties of 2-(1-adamantyl)-2-[(2-phenylacetyl)amino]propanoate?
2-(1-adamantyl)-2-[(2-phenylacetyl)amino]propanoate has a molecular weight of 340.44 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-2-[(2-phenylacetyl)amino]propanoate is sourced from PubChem (CID 57366241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).