(2R)-2-methyl-3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

C16H22N2O5S — CID 97324577

IUPAC(2R)-2-methyl-3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NC[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C16H22N2O5S/c1-11-5-7-13(8-6-11)24(22,23)18-9-3-4-14(18)15(19)17-10-12(2)16(20)21/h5-8,12,14H,3-4,9-10H2,1-2H3,(H,17,19)(H,20,21)/t12-,14-/m1/s1
InChIKeyJVRJACDJFFPYDD-TZMCWYRMSA-N
MW354.43 g/mol
LogP0.99
Rot. Bonds6

About (2R)-2-methyl-3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

(2R)-2-methyl-3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 97324577) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is (2R)-2-methyl-3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-methyl-3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID97324577
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name(2R)-2-methyl-3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NC[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C16H22N2O5S/c1-11-5-7-13(8-6-11)24(22,23)18-9-3-4-14(18)15(19)17-10-12(2)16(20)21/h5-8,12,14H,3-4,9-10H2,1-2H3,(H,17,19)(H,20,21)/t12-,14-/m1/s1
InChIKeyJVRJACDJFFPYDD-TZMCWYRMSA-N
XLogP0.99
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 18510639
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
3-(benzylcarbamoylamino)-2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 11989897
(2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129661
(2S)-1-(4-methylphenyl)sulfonyl-N-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
CID 55940980
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
(2S)-5-(4-chloroanilino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 22096132
(2S)-N-[2-[cyclopropyl(methyl)amino]ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 60592755
1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 24617269
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
[(2S)-3-[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-2-methylpropyl]-dimethylazanium
CID 8794954

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2R)-2-methyl-3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 97324577) is (2R)-2-methyl-3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-methyl-3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-methyl-3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NC[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2R)-2-methyl-3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is JVRJACDJFFPYDD-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-11-5-7-13(8-6-11)24(22,23)18-9-3-4-14(18)15(19)17-10-12(2)16(20)21/h5-8,12,14H,3-4,9-10H2,1-2H3,(H,17,19)(H,20,21)/t12-,14-/m1/s1.
What are the key properties of (2R)-2-methyl-3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
(2R)-2-methyl-3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 354.43 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 97324577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).