(2S)-3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

C20H20F2N2O5S — CID 20793954

IUPAC(2S)-3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C20H20F2N2O5S/c21-14-8-6-13(7-9-14)11-17(20(26)27)23-19(25)18-5-2-10-24(18)30(28,29)16-4-1-3-15(22)12-16/h1,3-4,6-9,12,17-18H,2,5,10-11H2,(H,23,25)(H,26,27)/t17-,18-/m0/s1
InChIKeyWYMGMFVZWRDGGX-ROUUACIJSA-N
MW438.45 g/mol
LogP1.93
Rot. Bonds7

About (2S)-3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 20793954) has the molecular formula C20H20F2N2O5S and a molecular weight of 438.45 g/mol. Its IUPAC name is (2S)-3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID20793954
Molecular FormulaC20H20F2N2O5S
Molecular Weight438.45 g/mol
Exact Mass438.11
IUPAC Name(2S)-3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C20H20F2N2O5S/c21-14-8-6-13(7-9-14)11-17(20(26)27)23-19(25)18-5-2-10-24(18)30(28,29)16-4-1-3-15(22)12-16/h1,3-4,6-9,12,17-18H,2,5,10-11H2,(H,23,25)(H,26,27)/t17-,18-/m0/s1
InChIKeyWYMGMFVZWRDGGX-ROUUACIJSA-N
XLogP1.93
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 20793954) is (2S)-3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is O=C(O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of (2S)-3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is WYMGMFVZWRDGGX-ROUUACIJSA-N. The full InChI is InChI=1S/C20H20F2N2O5S/c21-14-8-6-13(7-9-14)11-17(20(26)27)23-19(25)18-5-2-10-24(18)30(28,29)16-4-1-3-15(22)12-16/h1,3-4,6-9,12,17-18H,2,5,10-11H2,(H,23,25)(H,26,27)/t17-,18-/m0/s1.
What are the key properties of (2S)-3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 438.45 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 20793954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).