ethyl (2S)-2-(2-adamantyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoate

C21H31N3O4 — CID 124888384

IUPACethyl (2S)-2-(2-adamantyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoate
SMILESCCOC(=O)[C@H](CNC(=O)CCc1nc(C)no1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H31N3O4/c1-3-27-21(26)17(11-22-18(25)4-5-19-23-12(2)24-28-19)20-15-7-13-6-14(9-15)10-16(20)8-13/h13-17,20H,3-11H2,1-2H3,(H,22,25)/t13?,14?,15?,16?,17-,20?/m1/s1
InChIKeyYUYIWUFLSOAFKS-XQYHGENGSA-N
MW389.50 g/mol
LogP2.68
Rot. Bonds8

About ethyl (2S)-2-(2-adamantyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoate

ethyl (2S)-2-(2-adamantyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoate (PubChem CID 124888384) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is ethyl (2S)-2-(2-adamantyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(2-adamantyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoate
PubChem CID124888384
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nameethyl (2S)-2-(2-adamantyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoate
SMILESCCOC(=O)[C@H](CNC(=O)CCc1nc(C)no1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H31N3O4/c1-3-27-21(26)17(11-22-18(25)4-5-19-23-12(2)24-28-19)20-15-7-13-6-14(9-15)10-16(20)8-13/h13-17,20H,3-11H2,1-2H3,(H,22,25)/t13?,14?,15?,16?,17-,20?/m1/s1
InChIKeyYUYIWUFLSOAFKS-XQYHGENGSA-N
XLogP2.68
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(2-adamantyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoate?
The IUPAC name of ethyl (2S)-2-(2-adamantyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoate (CID 124888384) is ethyl (2S)-2-(2-adamantyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoate.
What is the SMILES notation for ethyl (2S)-2-(2-adamantyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoate?
The canonical SMILES for ethyl (2S)-2-(2-adamantyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoate is CCOC(=O)[C@H](CNC(=O)CCc1nc(C)no1)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of ethyl (2S)-2-(2-adamantyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoate?
The InChIKey is YUYIWUFLSOAFKS-XQYHGENGSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-3-27-21(26)17(11-22-18(25)4-5-19-23-12(2)24-28-19)20-15-7-13-6-14(9-15)10-16(20)8-13/h13-17,20H,3-11H2,1-2H3,(H,22,25)/t13?,14?,15?,16?,17-,20?/m1/s1.
What are the key properties of ethyl (2S)-2-(2-adamantyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoate?
ethyl (2S)-2-(2-adamantyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoate has a molecular weight of 389.50 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(2-adamantyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoate is sourced from PubChem (CID 124888384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).