(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate

C22H23N3O4S — CID 2424299

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C22H23N3O4S/c1-15-7-6-10-17(13-15)20(26)23-18(11-12-30-2)22(27)28-14-19-24-25-21(29-19)16-8-4-3-5-9-16/h3-10,13,18H,11-12,14H2,1-2H3,(H,23,26)/t18-/m1/s1
InChIKeyZBLBLFIVOVCNRQ-GOSISDBHSA-N
MW425.51 g/mol
LogP3.64
Rot. Bonds9

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 2424299) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID2424299
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C22H23N3O4S/c1-15-7-6-10-17(13-15)20(26)23-18(11-12-30-2)22(27)28-14-19-24-25-21(29-19)16-8-4-3-5-9-16/h3-10,13,18H,11-12,14H2,1-2H3,(H,23,26)/t18-/m1/s1
InChIKeyZBLBLFIVOVCNRQ-GOSISDBHSA-N
XLogP3.64
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982833
[2-(butan-2-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 42903335
(3-fluoro-4-methoxyphenyl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982860
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3S)-3-benzamidobutanoate
CID 27707248
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 27647873
N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119495659
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]benzamide
CID 8024256
[2-(ethylcarbamoylamino)-2-oxoethyl] (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982861
[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982862
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propylamino)butan-2-yl]benzamide
CID 29292286
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(3-methylphenoxy)acetate
CID 7853413
N-[1-[(2-amino-2-methylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119626606

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate (CID 2424299) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate is CSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)OCc1nnc(-c2ccccc2)o1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is ZBLBLFIVOVCNRQ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-15-7-6-10-17(13-15)20(26)23-18(11-12-30-2)22(27)28-14-19-24-25-21(29-19)16-8-4-3-5-9-16/h3-10,13,18H,11-12,14H2,1-2H3,(H,23,26)/t18-/m1/s1.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 425.51 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 2424299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).