(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

C20H21N3O4S — CID 8564467

IUPAC(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCc1nc(-c2ccsc2)no1
InChIInChI=1S/C20H21N3O4S/c1-13(2)18(21-16(24)10-14-6-4-3-5-7-14)20(25)26-11-17-22-19(23-27-17)15-8-9-28-12-15/h3-9,12-13,18H,10-11H2,1-2H3,(H,21,24)/t18-/m0/s1
InChIKeyITAYDJOCDZNXRG-SFHVURJKSA-N
MW399.47 g/mol
LogP3.22
Rot. Bonds8

About (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (PubChem CID 8564467) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.

Molecular Properties

Compound Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
PubChem CID8564467
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCc1nc(-c2ccsc2)no1
InChIInChI=1S/C20H21N3O4S/c1-13(2)18(21-16(24)10-14-6-4-3-5-7-14)20(25)26-11-17-22-19(23-27-17)15-8-9-28-12-15/h3-9,12-13,18H,10-11H2,1-2H3,(H,21,24)/t18-/m0/s1
InChIKeyITAYDJOCDZNXRG-SFHVURJKSA-N
XLogP3.22
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 55476823
(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848347
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 8857153
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55935692
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848789
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46622620
2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
CID 43241506
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
N-benzyl-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]benzamide
CID 9354612
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 8946872
N-(3-aminobutyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 119496253
2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid
CID 43214779

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (CID 8564467) is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.
What is the SMILES notation for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The canonical SMILES for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCc1nc(-c2ccsc2)no1.
What is the InChIKey of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The InChIKey is ITAYDJOCDZNXRG-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-13(2)18(21-16(24)10-14-6-4-3-5-7-14)20(25)26-11-17-22-19(23-27-17)15-8-9-28-12-15/h3-9,12-13,18H,10-11H2,1-2H3,(H,21,24)/t18-/m0/s1.
What are the key properties of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate has a molecular weight of 399.47 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is sourced from PubChem (CID 8564467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).