(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate

C19H27N3O6S — CID 55939076

IUPAC(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
SMILESCOc1ccc(S(=O)(=O)N[C@H](C(=O)OCc2nc(C(C)(C)C)no2)C(C)C)cc1
InChIInChI=1S/C19H27N3O6S/c1-12(2)16(22-29(24,25)14-9-7-13(26-6)8-10-14)17(23)27-11-15-20-18(21-28-15)19(3,4)5/h7-10,12,16,22H,11H2,1-6H3/t16-/m0/s1
InChIKeyWOLVSGVJIPQCMY-INIZCTEOSA-N
MW425.51 g/mol
LogP2.42
Rot. Bonds8

About (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate

(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 55939076) has the molecular formula C19H27N3O6S and a molecular weight of 425.51 g/mol. Its IUPAC name is (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
PubChem CID55939076
Molecular FormulaC19H27N3O6S
Molecular Weight425.51 g/mol
Exact Mass425.16
IUPAC Name(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
SMILESCOc1ccc(S(=O)(=O)N[C@H](C(=O)OCc2nc(C(C)(C)C)no2)C(C)C)cc1
InChIInChI=1S/C19H27N3O6S/c1-12(2)16(22-29(24,25)14-9-7-13(26-6)8-10-14)17(23)27-11-15-20-18(21-28-15)19(3,4)5/h7-10,12,16,22H,11H2,1-6H3/t16-/m0/s1
InChIKeyWOLVSGVJIPQCMY-INIZCTEOSA-N
XLogP2.42
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(4-methoxyphenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 16578703
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55934693
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 18283107
[2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55928067
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 55556510
methyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]butanoate
CID 50906677
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55939166
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 16591885
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55928619
N'-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanimidamide
CID 77038573
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2415202
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 16591894

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate (CID 55939076) is (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate is COc1ccc(S(=O)(=O)N[C@H](C(=O)OCc2nc(C(C)(C)C)no2)C(C)C)cc1.
What is the InChIKey of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is WOLVSGVJIPQCMY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27N3O6S/c1-12(2)16(22-29(24,25)14-9-7-13(26-6)8-10-14)17(23)27-11-15-20-18(21-28-15)19(3,4)5/h7-10,12,16,22H,11H2,1-6H3/t16-/m0/s1.
What are the key properties of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 425.51 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 55939076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).