(2S,3S)-2-amino-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one

C17H20ClFN4O4S — CID 23645721

IUPAC(2S,3S)-2-amino-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
SMILESC[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C17H20ClFN4O4S/c1-9(14(20)17(24)23-6-5-10(19)8-23)16-21-15(22-27-16)12-4-3-11(7-13(12)18)28(2,25)26/h3-4,7,9-10,14H,5-6,8,20H2,1-2H3/t9-,10-,14-/m0/s1
InChIKeyIAGPOWLWJPTTOM-BHDSKKPTSA-N
MW430.89 g/mol
LogP1.79
Rot. Bonds5

About (2S,3S)-2-amino-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one

(2S,3S)-2-amino-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one (PubChem CID 23645721) has the molecular formula C17H20ClFN4O4S and a molecular weight of 430.89 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
PubChem CID23645721
Molecular FormulaC17H20ClFN4O4S
Molecular Weight430.89 g/mol
Exact Mass430.09
IUPAC Name(2S,3S)-2-amino-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
SMILESC[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C17H20ClFN4O4S/c1-9(14(20)17(24)23-6-5-10(19)8-23)16-21-15(22-27-16)12-4-3-11(7-13(12)18)28(2,25)26/h3-4,7,9-10,14H,5-6,8,20H2,1-2H3/t9-,10-,14-/m0/s1
InChIKeyIAGPOWLWJPTTOM-BHDSKKPTSA-N
XLogP1.79
TPSA119.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3S)-3-{3-[4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-oxo-1-pyrrolidin-1-ylbutan-2-amine
CID 23645698
(2S,3S)-3-(3-(2-chloro-4-(methylsulfonyl)phenyl)-1,2,4-oxadiazol-5-yl)-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine
CID 24768547
alpha-Amino acid pyrrolidide 28
CID 11603996
(2S,3S)-2-amino-3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(pyrrolidin-1-yl)butan-1-one
CID 23645691
alpha-Amino acid pyrrolidide 18
CID 23645696
4-{5-[(2S,3S)-3-amino-4-oxo-4-(pyrrolidin-1-yl)butan-2-yl]-1,2,4-oxadiazol-3-yl}benzene-1-sulfonamide
CID 23645697
(2S,3S)-2-amino-3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(pyrrolidin-1-yl)butan-1-one
CID 23645703
alpha-Amino acid pyrrolidide 29
CID 23645705
alpha-Amino acid pyrrolidide 43
CID 44629662
(2S,3S)-3-[3-(2-chloro-4-methanesulfonamidophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895852
(2S,3S)-3-[3-(2-chloro-4-methanesulfonamidophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3R)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895853
(2S,3S)-3-[3-(2-chloro-4-methanesulfonamidophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,3-difluoropyrrolidin-1-yl)-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895854

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one?
The IUPAC name of (2S,3S)-2-amino-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one (CID 23645721) is (2S,3S)-2-amino-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for (2S,3S)-2-amino-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one?
The canonical SMILES for (2S,3S)-2-amino-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one is C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CC[C@H](F)C1.
What is the InChIKey of (2S,3S)-2-amino-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one?
The InChIKey is IAGPOWLWJPTTOM-BHDSKKPTSA-N. The full InChI is InChI=1S/C17H20ClFN4O4S/c1-9(14(20)17(24)23-6-5-10(19)8-23)16-21-15(22-27-16)12-4-3-11(7-13(12)18)28(2,25)26/h3-4,7,9-10,14H,5-6,8,20H2,1-2H3/t9-,10-,14-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one?
(2S,3S)-2-amino-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one has a molecular weight of 430.89 g/mol, XLogP of 1.79, 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-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 23645721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).