2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid

C25H26N2O5S — CID 59074077

IUPAC2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
SMILESCS(=O)(=O)N1CCC[C@H]1C(=O)NC(Cc1ccc(-c2cccc3ccccc23)cc1)C(=O)O
InChIInChI=1S/C25H26N2O5S/c1-33(31,32)27-15-5-10-23(27)24(28)26-22(25(29)30)16-17-11-13-19(14-12-17)21-9-4-7-18-6-2-3-8-20(18)21/h2-4,6-9,11-14,22-23H,5,10,15-16H2,1H3,(H,26,28)(H,29,30)/t22?,23-/m0/s1
InChIKeySQGBYNFAJWQJQL-WCSIJFPASA-N
MW466.56 g/mol
LogP3.04
Rot. Bonds7

About 2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid

2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid (PubChem CID 59074077) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
PubChem CID59074077
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
SMILESCS(=O)(=O)N1CCC[C@H]1C(=O)NC(Cc1ccc(-c2cccc3ccccc23)cc1)C(=O)O
InChIInChI=1S/C25H26N2O5S/c1-33(31,32)27-15-5-10-23(27)24(28)26-22(25(29)30)16-17-11-13-19(14-12-17)21-9-4-7-18-6-2-3-8-20(18)21/h2-4,6-9,11-14,22-23H,5,10,15-16H2,1H3,(H,26,28)(H,29,30)/t22?,23-/m0/s1
InChIKeySQGBYNFAJWQJQL-WCSIJFPASA-N
XLogP3.04
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[[4-(3-fluorophenyl)benzoyl]amino]phenyl]-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 59074084
2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]benzoic acid
CID 20687428
3-phenyl-2-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 119165885
2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 18509091
(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12968250
(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid
CID 24755561
(2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129666
(2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129661
1-methylsulfonyl-N-(4-phenylbutan-2-yl)pyrrolidine-2-carboxamide
CID 51240572
(2S)-2-(benzylamino)-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 67590007
2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenoxy]benzoic acid
CID 54558622
(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 10301396

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid?
The IUPAC name of 2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid (CID 59074077) is 2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid.
What is the SMILES notation for 2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid?
The canonical SMILES for 2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid is CS(=O)(=O)N1CCC[C@H]1C(=O)NC(Cc1ccc(-c2cccc3ccccc23)cc1)C(=O)O.
What is the InChIKey of 2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid?
The InChIKey is SQGBYNFAJWQJQL-WCSIJFPASA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-33(31,32)27-15-5-10-23(27)24(28)26-22(25(29)30)16-17-11-13-19(14-12-17)21-9-4-7-18-6-2-3-8-20(18)21/h2-4,6-9,11-14,22-23H,5,10,15-16H2,1H3,(H,26,28)(H,29,30)/t22?,23-/m0/s1.
What are the key properties of 2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid?
2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid has a molecular weight of 466.56 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid is sourced from PubChem (CID 59074077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).