(2S,3S)-2-amino-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one

C17H22N4O4S — CID 23645698

IUPAC(2S,3S)-2-amino-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one
SMILESC[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2)no1)[C@H](N)C(=O)N1CCCC1
InChIInChI=1S/C17H22N4O4S/c1-11(14(18)17(22)21-9-3-4-10-21)16-19-15(20-25-16)12-5-7-13(8-6-12)26(2,23)24/h5-8,11,14H,3-4,9-10,18H2,1-2H3/t11-,14-/m0/s1
InChIKeySQCDMTZMCHZYGO-FZMZJTMJSA-N
MW378.45 g/mol
LogP1.19
Rot. Bonds5

About (2S,3S)-2-amino-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one

(2S,3S)-2-amino-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 23645698) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one
PubChem CID23645698
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name(2S,3S)-2-amino-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one
SMILESC[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2)no1)[C@H](N)C(=O)N1CCCC1
InChIInChI=1S/C17H22N4O4S/c1-11(14(18)17(22)21-9-3-4-10-21)16-19-15(20-25-16)12-5-7-13(8-6-12)26(2,23)24/h5-8,11,14H,3-4,9-10,18H2,1-2H3/t11-,14-/m0/s1
InChIKeySQCDMTZMCHZYGO-FZMZJTMJSA-N
XLogP1.19
TPSA119.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-2-amino-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of (2S,3S)-2-amino-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one (CID 23645698) is (2S,3S)-2-amino-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for (2S,3S)-2-amino-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for (2S,3S)-2-amino-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one is C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2)no1)[C@H](N)C(=O)N1CCCC1.
What is the InChIKey of (2S,3S)-2-amino-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is SQCDMTZMCHZYGO-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-11(14(18)17(22)21-9-3-4-10-21)16-19-15(20-25-16)12-5-7-13(8-6-12)26(2,23)24/h5-8,11,14H,3-4,9-10,18H2,1-2H3/t11-,14-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one?
(2S,3S)-2-amino-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 378.45 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 23645698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).