3-[(2R,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propanoic acid

C25H27NO5S2 — CID 70000245

IUPAC3-[(2R,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propanoic acid
SMILESCOc1ccc(CS[C@@H]2C[C@@H](CCC(=O)O)N(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1
InChIInChI=1S/C25H27NO5S2/c1-31-22-10-6-18(7-11-22)17-32-23-15-21(9-13-25(27)28)26(16-23)33(29,30)24-12-8-19-4-2-3-5-20(19)14-24/h2-8,10-12,14,21,23H,9,13,15-17H2,1H3,(H,27,28)/t21-,23-/m1/s1
InChIKeyMTJQXXPRPYJBNS-FYYLOGMGSA-N
MW485.63 g/mol
LogP4.78
Rot. Bonds9

About 3-[(2R,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propanoic acid

3-[(2R,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propanoic acid (PubChem CID 70000245) has the molecular formula C25H27NO5S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 3-[(2R,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propanoic acid
PubChem CID70000245
Molecular FormulaC25H27NO5S2
Molecular Weight485.63 g/mol
Exact Mass485.13
IUPAC Name3-[(2R,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propanoic acid
SMILESCOc1ccc(CS[C@@H]2C[C@@H](CCC(=O)O)N(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1
InChIInChI=1S/C25H27NO5S2/c1-31-22-10-6-18(7-11-22)17-32-23-15-21(9-13-25(27)28)26(16-23)33(29,30)24-12-8-19-4-2-3-5-20(19)14-24/h2-8,10-12,14,21,23H,9,13,15-17H2,1H3,(H,27,28)/t21-,23-/m1/s1
InChIKeyMTJQXXPRPYJBNS-FYYLOGMGSA-N
XLogP4.78
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(2R,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methoxyphenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone
CID 18618295
2-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetic acid
CID 70000590
N-benzyl-N',4-dimethylbenzenesulfonohydrazide;bromomethylbenzene;(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid
CID 86584809
methyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 91711176
2-[(2R,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethanol
CID 69433592
[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl methanesulfonate
CID 87831882
[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methyl methanesulfonate
CID 86584832
3-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-phenyltriazol-4-amine
CID 69432370
5-amino-1-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 69428632
[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methanamine
CID 23519861
ethyl 2-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-phenylmethoxypyrrolidin-2-yl]acetate
CID 56994672
[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-phenylmethoxypyrrolidin-2-yl]methanol
CID 57063024

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2R,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propanoic acid (CID 70000245) is 3-[(2R,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propanoic acid is COc1ccc(CS[C@@H]2C[C@@H](CCC(=O)O)N(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1.
What is the InChIKey of 3-[(2R,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propanoic acid?
The InChIKey is MTJQXXPRPYJBNS-FYYLOGMGSA-N. The full InChI is InChI=1S/C25H27NO5S2/c1-31-22-10-6-18(7-11-22)17-32-23-15-21(9-13-25(27)28)26(16-23)33(29,30)24-12-8-19-4-2-3-5-20(19)14-24/h2-8,10-12,14,21,23H,9,13,15-17H2,1H3,(H,27,28)/t21-,23-/m1/s1.
What are the key properties of 3-[(2R,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propanoic acid?
3-[(2R,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propanoic acid has a molecular weight of 485.63 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 70000245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).