[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(3-sulfamoylphenyl)phenyl]butan-2-yl]azanium

C20H25FN3O3S+ — CID 91895826

IUPAC[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(3-sulfamoylphenyl)phenyl]butan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2cccc(S(N)(=O)=O)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C20H24FN3O3S/c1-13(19(22)20(25)24-10-9-17(21)12-24)14-5-7-15(8-6-14)16-3-2-4-18(11-16)28(23,26)27/h2-8,11,13,17,19H,9-10,12,22H2,1H3,(H2,23,26,27)/p+1/t13-,17-,19-/m0/s1
InChIKeyMGXMELFOYDJKKN-IXDGSTSKSA-O
MW406.50 g/mol
LogP1.29
Rot. Bonds5

About [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(3-sulfamoylphenyl)phenyl]butan-2-yl]azanium

[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(3-sulfamoylphenyl)phenyl]butan-2-yl]azanium (PubChem CID 91895826) has the molecular formula C20H25FN3O3S+ and a molecular weight of 406.50 g/mol. Its IUPAC name is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(3-sulfamoylphenyl)phenyl]butan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(3-sulfamoylphenyl)phenyl]butan-2-yl]azanium
PubChem CID91895826
Molecular FormulaC20H25FN3O3S+
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(3-sulfamoylphenyl)phenyl]butan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2cccc(S(N)(=O)=O)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C20H24FN3O3S/c1-13(19(22)20(25)24-10-9-17(21)12-24)14-5-7-15(8-6-14)16-3-2-4-18(11-16)28(23,26)27/h2-8,11,13,17,19H,9-10,12,22H2,1H3,(H2,23,26,27)/p+1/t13-,17-,19-/m0/s1
InChIKeyMGXMELFOYDJKKN-IXDGSTSKSA-O
XLogP1.29
TPSA108.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(1S)-1-carbamoyl-2-{4-[(5S)-1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl]phenyl}ethyl]-2-acetamido-3-phenylpropanamide
CID 9547915
N-{4-[(1S)-1-amino-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]cyclohexyl}-2,4-difluorobenzene-1-sulfonamide
CID 23645581
(2S)-N-[(1S)-1-carbamoyl-2-[4-(1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl)phenyl]ethyl]-2-acetamido-3-phenylpropanamide
CID 23646520
(2S,3S)-2-amino-3-(4''-fluorobiphenyl-4-yl)-1-((S)-3-fluoropyrrolidin-1-yl)butan-1-one
CID 9884543
(4R,5R)-5-amino-1-(3-(methylsulfonyl)phenethyl)-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 16203037
Phenylalanine derived inhibitor, 4
CID 23647692
Cyclohexylglycine derived inhibitor, 6
CID 23647712
Cyclohexylalanine derived inhibitor, 16
CID 23647713
Cyclohexylalanine derived inhibitor, 17
CID 23647715
(1S,2S)-1-(dimethylcarbamoyl)-3-(1,1-dioxo-1$l^{6},3-thiazolidin-3-yl)-1-[4-(4-fluorophenyl)phenyl]-3-oxopropan-2-aminium; 2,2,2-trifluoroacetate
CID 91895777
Biaryl phenylalanine deriv. 51
CID 91895786
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-phenylphenyl)butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895808

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(3-sulfamoylphenyl)phenyl]butan-2-yl]azanium?
The IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(3-sulfamoylphenyl)phenyl]butan-2-yl]azanium (CID 91895826) is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(3-sulfamoylphenyl)phenyl]butan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(3-sulfamoylphenyl)phenyl]butan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(3-sulfamoylphenyl)phenyl]butan-2-yl]azanium is C[C@@H](c1ccc(-c2cccc(S(N)(=O)=O)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(3-sulfamoylphenyl)phenyl]butan-2-yl]azanium?
The InChIKey is MGXMELFOYDJKKN-IXDGSTSKSA-O. The full InChI is InChI=1S/C20H24FN3O3S/c1-13(19(22)20(25)24-10-9-17(21)12-24)14-5-7-15(8-6-14)16-3-2-4-18(11-16)28(23,26)27/h2-8,11,13,17,19H,9-10,12,22H2,1H3,(H2,23,26,27)/p+1/t13-,17-,19-/m0/s1.
What are the key properties of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(3-sulfamoylphenyl)phenyl]butan-2-yl]azanium?
[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(3-sulfamoylphenyl)phenyl]butan-2-yl]azanium has a molecular weight of 406.50 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(3-sulfamoylphenyl)phenyl]butan-2-yl]azanium is sourced from PubChem (CID 91895826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).