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

C19H19Cl2N3O5S — CID 20793894

IUPAC(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccncc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H19Cl2N3O5S/c20-13-9-14(21)11-15(10-13)30(28,29)24-7-1-2-17(24)18(25)23-16(19(26)27)8-12-3-5-22-6-4-12/h3-6,9-11,16-17H,1-2,7-8H2,(H,23,25)(H,26,27)/t16-,17-/m0/s1
InChIKeyAKXPOHLUWJPKQY-IRXDYDNUSA-N
MW472.35 g/mol
LogP2.35
Rot. Bonds7

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

(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid (PubChem CID 20793894) has the molecular formula C19H19Cl2N3O5S and a molecular weight of 472.35 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid
PubChem CID20793894
Molecular FormulaC19H19Cl2N3O5S
Molecular Weight472.35 g/mol
Exact Mass471.04
IUPAC Name(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccncc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H19Cl2N3O5S/c20-13-9-14(21)11-15(10-13)30(28,29)24-7-1-2-17(24)18(25)23-16(19(26)27)8-12-3-5-22-6-4-12/h3-6,9-11,16-17H,1-2,7-8H2,(H,23,25)(H,26,27)/t16-,17-/m0/s1
InChIKeyAKXPOHLUWJPKQY-IRXDYDNUSA-N
XLogP2.35
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-3-(4-(3,5-dichloroisonicotinamido)phenyl)-2-((S)-1-(3,5-dichlorophenylsulfonyl)-2-methylpyrrolidine-2-carboxamido)propanoic acid
CID 9831270
(S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-3-pyridin-3-yl-propionic acid
CID 20793889
(S)-3-(4-(3,5-dichloroisonicotinamido)phenyl)-2-((S)-1-(3,5-dichlorophenylsulfonyl)pyrrolidine-2-carboxamido)propanoic acid
CID 20828691
(2S)-2-[[(2S,4R)-4-(azetidin-1-yl)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 9961835
(2S)-2-[[(2S,4R)-4-amino-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 44157321
(2S)-2-[[(2S,4R)-1-(3,5-dichlorophenyl)sulfonyl-4-pyrrolidin-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 44157395
(2S)-2-[[(2S,4R)-4-(cyclobutylamino)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 44157473
(2S)-2-[[(2S,4S)-4-(azetidin-1-yl)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 44157717
(2S)-2-[[(2S,4R)-1-(3,5-dichlorophenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 44157718
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[(3-methylsulfanylpyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 44299090
4-[4-((S)-2-Carboxy-2-{[(S)-1-(3,5-dichloro-benzenesulfonyl)-2-methyl-pyrrolidine-2-carbonyl]-amino}-ethyl)-phenylcarbamoyl]-3-chloro-1-methyl-pyridinium
CID 44299091
(S)-2-{[(S)-1-(3-Chloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-3-{4-[(3,5-dichloro-pyridine-4-carbonyl)-amino]-phenyl}-propionic acid
CID 44299108

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid (CID 20793894) is (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid is O=C(O)[C@H](Cc1ccncc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid?
The InChIKey is AKXPOHLUWJPKQY-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H19Cl2N3O5S/c20-13-9-14(21)11-15(10-13)30(28,29)24-7-1-2-17(24)18(25)23-16(19(26)27)8-12-3-5-22-6-4-12/h3-6,9-11,16-17H,1-2,7-8H2,(H,23,25)(H,26,27)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid?
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid has a molecular weight of 472.35 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid is sourced from PubChem (CID 20793894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).