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

C20H21FN2O5S — CID 20793953

IUPAC(2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C20H21FN2O5S/c21-15-8-4-9-16(13-15)29(27,28)23-11-5-10-18(23)19(24)22-17(20(25)26)12-14-6-2-1-3-7-14/h1-4,6-9,13,17-18H,5,10-12H2,(H,22,24)(H,25,26)/t17-,18-/m0/s1
InChIKeyFPJAJPCDLPKFRG-ROUUACIJSA-N
MW420.46 g/mol
LogP1.79
Rot. Bonds7

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

(2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 20793953) has the molecular formula C20H21FN2O5S and a molecular weight of 420.46 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID20793953
Molecular FormulaC20H21FN2O5S
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC Name(2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C20H21FN2O5S/c21-15-8-4-9-16(13-15)29(27,28)23-11-5-10-18(23)19(24)22-17(20(25)26)12-14-6-2-1-3-7-14/h1-4,6-9,13,17-18H,5,10-12H2,(H,22,24)(H,25,26)/t17-,18-/m0/s1
InChIKeyFPJAJPCDLPKFRG-ROUUACIJSA-N
XLogP1.79
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (CID 20793953) is (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is FPJAJPCDLPKFRG-ROUUACIJSA-N. The full InChI is InChI=1S/C20H21FN2O5S/c21-15-8-4-9-16(13-15)29(27,28)23-11-5-10-18(23)19(24)22-17(20(25)26)12-14-6-2-1-3-7-14/h1-4,6-9,13,17-18H,5,10-12H2,(H,22,24)(H,25,26)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 420.46 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 20793953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).