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

C20H20Cl2N2O6S — CID 10299878

IUPAC(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H20Cl2N2O6S/c21-13-9-14(22)11-16(10-13)31(29,30)24-7-1-2-18(24)19(26)23-17(20(27)28)8-12-3-5-15(25)6-4-12/h3-6,9-11,17-18,25H,1-2,7-8H2,(H,23,26)(H,27,28)/t17-,18-/m0/s1
InChIKeySPYRCTMYBNFJRX-ROUUACIJSA-N
MW487.36 g/mol
LogP2.66
Rot. Bonds7

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

(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 10299878) has the molecular formula C20H20Cl2N2O6S and a molecular weight of 487.36 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID10299878
Molecular FormulaC20H20Cl2N2O6S
Molecular Weight487.36 g/mol
Exact Mass486.04
IUPAC Name(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H20Cl2N2O6S/c21-13-9-14(22)11-16(10-13)31(29,30)24-7-1-2-18(24)19(26)23-17(20(27)28)8-12-3-5-15(25)6-4-12/h3-6,9-11,17-18,25H,1-2,7-8H2,(H,23,26)(H,27,28)/t17-,18-/m0/s1
InChIKeySPYRCTMYBNFJRX-ROUUACIJSA-N
XLogP2.66
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.36
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 10299878) is (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is O=C(O)[C@H](Cc1ccc(O)cc1)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-(4-hydroxyphenyl)propanoic acid?
The InChIKey is SPYRCTMYBNFJRX-ROUUACIJSA-N. The full InChI is InChI=1S/C20H20Cl2N2O6S/c21-13-9-14(22)11-16(10-13)31(29,30)24-7-1-2-18(24)19(26)23-17(20(27)28)8-12-3-5-15(25)6-4-12/h3-6,9-11,17-18,25H,1-2,7-8H2,(H,23,26)(H,27,28)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 487.36 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 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-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 10299878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).