(2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

C20H19Cl3N2O5S — CID 20793891

IUPAC(2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H19Cl3N2O5S/c21-13-5-3-12(4-6-13)8-17(20(27)28)24-19(26)18-2-1-7-25(18)31(29,30)16-10-14(22)9-15(23)11-16/h3-6,9-11,17-18H,1-2,7-8H2,(H,24,26)(H,27,28)/t17-,18-/m0/s1
InChIKeyCRLOUCQPUXMUCD-ROUUACIJSA-N
MW505.81 g/mol
LogP3.61
Rot. Bonds7

About (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 20793891) has the molecular formula C20H19Cl3N2O5S and a molecular weight of 505.81 g/mol. Its IUPAC name is (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID20793891
Molecular FormulaC20H19Cl3N2O5S
Molecular Weight505.81 g/mol
Exact Mass504.01
IUPAC Name(2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H19Cl3N2O5S/c21-13-5-3-12(4-6-13)8-17(20(27)28)24-19(26)18-2-1-7-25(18)31(29,30)16-10-14(22)9-15(23)11-16/h3-6,9-11,17-18H,1-2,7-8H2,(H,24,26)(H,27,28)/t17-,18-/m0/s1
InChIKeyCRLOUCQPUXMUCD-ROUUACIJSA-N
XLogP3.61
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.81
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

prolyl-2,3-diaminopropionic acid (DAP) scaffold, 22
CID 23636254
(S)-2-((S)-1-(3,5-dichlorophenylsulfonyl)pyrrolidine-2-carboxamido)-3-phenylpropanoic acid
CID 9847562
(S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-3-(4-fluoro-phenyl)-propionic acid
CID 9913409
(S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-methyl-pyrrolidine-2-carbonyl]-amino}-3-(4-fluoro-phenyl)-propionic acid
CID 10117970
(S)-3-Biphenyl-4-yl-2-{[(S)-1-(3,5-dichloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-propionic acid
CID 10143847
(S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-3-(4-hydroxy-phenyl)-propionic acid
CID 10299878
Bes(3,5-diCl)-Pro-Phe(Ph(2-CO2H))(Ph(2-CO2H))-OH
CID 20687428
Bes(3,5-diCl)-Pro-Phe(Ph(2-CN))(Ph(2-CN))-OH
CID 20687429
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(dimethylcarbamoyl)phenyl]phenyl]propanoic acid
CID 20687430
Bes(3,5-diCl)-Pro-Phe(Ph(2-For))(Ph(2-For))-OH
CID 20687432
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(methylcarbamoyl)phenyl]phenyl]propanoic acid
CID 20687437
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methylsulfonylphenyl)phenyl]propanoic acid
CID 20687440

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 20793891) is (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is O=C(O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is CRLOUCQPUXMUCD-ROUUACIJSA-N. The full InChI is InChI=1S/C20H19Cl3N2O5S/c21-13-5-3-12(4-6-13)8-17(20(27)28)24-19(26)18-2-1-7-25(18)31(29,30)16-10-14(22)9-15(23)11-16/h3-6,9-11,17-18H,1-2,7-8H2,(H,24,26)(H,27,28)/t17-,18-/m0/s1.
What are the key properties of (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 505.81 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 20793891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).