methyl (2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate

C22H26N2O6S — CID 69463191

IUPACmethyl (2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1)C(O)c1ccccc1
InChIInChI=1S/C22H26N2O6S/c1-15-10-12-17(13-11-15)31(28,29)24-14-6-9-18(24)21(26)23-19(22(27)30-2)20(25)16-7-4-3-5-8-16/h3-5,7-8,10-13,18-20,25H,6,9,14H2,1-2H3,(H,23,26)/t18-,19-,20?/m0/s1
InChIKeyYLBJZNBWQGGJCM-NFBCFJMWSA-N
MW446.53 g/mol
LogP1.54
Rot. Bonds7

About methyl (2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate

methyl (2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate (PubChem CID 69463191) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
PubChem CID69463191
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Namemethyl (2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1)C(O)c1ccccc1
InChIInChI=1S/C22H26N2O6S/c1-15-10-12-17(13-11-15)31(28,29)24-14-6-9-18(24)21(26)23-19(22(27)30-2)20(25)16-7-4-3-5-8-16/h3-5,7-8,10-13,18-20,25H,6,9,14H2,1-2H3,(H,23,26)/t18-,19-,20?/m0/s1
InChIKeyYLBJZNBWQGGJCM-NFBCFJMWSA-N
XLogP1.54
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 18510639
(2S)-1-(benzenesulfonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 165121500
dimethyl-[(1R)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-phenylethyl]azanium
CID 9284558
(2R)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 6600143
2-[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenoxy]benzoic acid
CID 54173961
1-(benzenesulfonyl)-N-(1-phenylethyl)piperidine-2-carboxamide
CID 17414721
2-[methoxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101498741
(R)-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-phenylmethanol
CID 11659970
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 18714233
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
(2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129666
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate (CID 69463191) is methyl (2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate is COC(=O)[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1)C(O)c1ccccc1.
What is the InChIKey of methyl (2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is YLBJZNBWQGGJCM-NFBCFJMWSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-15-10-12-17(13-11-15)31(28,29)24-14-6-9-18(24)21(26)23-19(22(27)30-2)20(25)16-7-4-3-5-8-16/h3-5,7-8,10-13,18-20,25H,6,9,14H2,1-2H3,(H,23,26)/t18-,19-,20?/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?
methyl (2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 446.53 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 69463191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).