3-methyl-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid

C17H22N2O6S — CID 11349564

IUPAC3-methyl-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C17H22N2O6S/c1-10(2)15(17(22)23)18-16(21)13-8-9-14(20)19(13)26(24,25)12-6-4-11(3)5-7-12/h4-7,10,13,15H,8-9H2,1-3H3,(H,18,21)(H,22,23)/t13-,15?/m0/s1
InChIKeyXPZPXZKGGMPLGH-CFMCSPIPSA-N
MW382.44 g/mol
LogP0.90
Rot. Bonds6

About 3-methyl-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid

3-methyl-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid (PubChem CID 11349564) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is 3-methyl-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid
PubChem CID11349564
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Name3-methyl-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C17H22N2O6S/c1-10(2)15(17(22)23)18-16(21)13-8-9-14(20)19(13)26(24,25)12-6-4-11(3)5-7-12/h4-7,10,13,15H,8-9H2,1-3H3,(H,18,21)(H,22,23)/t13-,15?/m0/s1
InChIKeyXPZPXZKGGMPLGH-CFMCSPIPSA-N
XLogP0.90
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-cyclopropyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 27260603
(2R)-N-(2,5-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 92850386
(2R)-N-[4-[(2S)-butan-2-yl]phenyl]-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 2212556
(2R)-N-(3,4-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 1294852
(2R)-N-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-N-propan-2-ylpyrrolidine-2-carboxamide
CID 93059288
(2R)-N-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 92712425
(2R)-3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoic acid
CID 119369114
(2R)-N-(3,5-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 1093265
2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate
CID 6987638
(2S)-1-(4-methylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 95074289
1-(benzenesulfonyl)-N-(2-methylpropyl)-5-oxopyrrolidine-2-carboxamide
CID 110387691
(2S)-N-(3-fluoro-4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 93072342

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid (CID 11349564) is 3-methyl-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid is Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)NC(C(=O)O)C(C)C)cc1.
What is the InChIKey of 3-methyl-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid?
The InChIKey is XPZPXZKGGMPLGH-CFMCSPIPSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-10(2)15(17(22)23)18-16(21)13-8-9-14(20)19(13)26(24,25)12-6-4-11(3)5-7-12/h4-7,10,13,15H,8-9H2,1-3H3,(H,18,21)(H,22,23)/t13-,15?/m0/s1.
What are the key properties of 3-methyl-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid?
3-methyl-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid has a molecular weight of 382.44 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 11349564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).