(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate

C21H31N3O5S — CID 55556878

IUPAC(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCC(=O)OCc2nc(C(C)(C)C)no2)c(C)c1C
InChIInChI=1S/C21H31N3O5S/c1-12-13(2)15(4)19(16(5)14(12)3)30(26,27)22-10-9-18(25)28-11-17-23-20(24-29-17)21(6,7)8/h22H,9-11H2,1-8H3
InChIKeyNHWJPBWNBGCZNP-UHFFFAOYSA-N
MW437.56 g/mol
LogP3.32
Rot. Bonds7

About (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate

(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate (PubChem CID 55556878) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate
PubChem CID55556878
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC Name(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCC(=O)OCc2nc(C(C)(C)C)no2)c(C)c1C
InChIInChI=1S/C21H31N3O5S/c1-12-13(2)15(4)19(16(5)14(12)3)30(26,27)22-10-9-18(25)28-11-17-23-20(24-29-17)21(6,7)8/h22H,9-11H2,1-8H3
InChIKeyNHWJPBWNBGCZNP-UHFFFAOYSA-N
XLogP3.32
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate?
The IUPAC name of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate (CID 55556878) is (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate is Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)OCc2nc(C(C)(C)C)no2)c(C)c1C.
What is the InChIKey of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate?
The InChIKey is NHWJPBWNBGCZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5S/c1-12-13(2)15(4)19(16(5)14(12)3)30(26,27)22-10-9-18(25)28-11-17-23-20(24-29-17)21(6,7)8/h22H,9-11H2,1-8H3.
What are the key properties of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate?
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate has a molecular weight of 437.56 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55556878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).