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

C21H20ClN3O4S — CID 29406255

IUPAC(3-phenyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)OCc1nc(-c2ccccc2)no1
InChIInChI=1S/C21H20ClN3O4S/c1-30-12-11-17(23-20(26)15-9-5-6-10-16(15)22)21(27)28-13-18-24-19(25-29-18)14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3,(H,23,26)/t17-/m0/s1
InChIKeyDACIOCSJQWTCMT-KRWDZBQOSA-N
MW445.93 g/mol
LogP3.98
Rot. Bonds9

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

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 29406255) has the molecular formula C21H20ClN3O4S and a molecular weight of 445.93 g/mol. Its IUPAC name is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID29406255
Molecular FormulaC21H20ClN3O4S
Molecular Weight445.93 g/mol
Exact Mass445.09
IUPAC Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)OCc1nc(-c2ccccc2)no1
InChIInChI=1S/C21H20ClN3O4S/c1-30-12-11-17(23-20(26)15-9-5-6-10-16(15)22)21(27)28-13-18-24-19(25-29-18)14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3,(H,23,26)/t17-/m0/s1
InChIKeyDACIOCSJQWTCMT-KRWDZBQOSA-N
XLogP3.98
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-phenylethyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55335128
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 46793430
hexyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 110191746
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55494271
benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906609
(5-cyano-2-fluorophenyl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55475176
[2-(methylcarbamoylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55322328
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 46793424
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-phenylsulfanylpropanoate
CID 8569046
2-chloro-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 4897476
2-chloro-N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55343331
2-O-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504722

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 29406255) is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)OCc1nc(-c2ccccc2)no1.
What is the InChIKey of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is DACIOCSJQWTCMT-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20ClN3O4S/c1-30-12-11-17(23-20(26)15-9-5-6-10-16(15)22)21(27)28-13-18-24-19(25-29-18)14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3,(H,23,26)/t17-/m0/s1.
What are the key properties of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 445.93 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 29406255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).