2-(1-methylsulfonyl-3-phenylpropan-2-yl)pentanedioic acid

C15H20O6S — CID 22460496

IUPAC2-(1-methylsulfonyl-3-phenylpropan-2-yl)pentanedioic acid
SMILESCS(=O)(=O)CC(Cc1ccccc1)C(CCC(=O)O)C(=O)O
InChIInChI=1S/C15H20O6S/c1-22(20,21)10-12(9-11-5-3-2-4-6-11)13(15(18)19)7-8-14(16)17/h2-6,12-13H,7-10H2,1H3,(H,16,17)(H,18,19)
InChIKeyOCWGTBGIAGNUOX-UHFFFAOYSA-N
MW328.39 g/mol
LogP1.46
Rot. Bonds9

About 2-(1-methylsulfonyl-3-phenylpropan-2-yl)pentanedioic acid

2-(1-methylsulfonyl-3-phenylpropan-2-yl)pentanedioic acid (PubChem CID 22460496) has the molecular formula C15H20O6S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-(1-methylsulfonyl-3-phenylpropan-2-yl)pentanedioic acid.

Molecular Properties

Compound Name2-(1-methylsulfonyl-3-phenylpropan-2-yl)pentanedioic acid
PubChem CID22460496
Molecular FormulaC15H20O6S
Molecular Weight328.39 g/mol
Exact Mass328.10
IUPAC Name2-(1-methylsulfonyl-3-phenylpropan-2-yl)pentanedioic acid
SMILESCS(=O)(=O)CC(Cc1ccccc1)C(CCC(=O)O)C(=O)O
InChIInChI=1S/C15H20O6S/c1-22(20,21)10-12(9-11-5-3-2-4-6-11)13(15(18)19)7-8-14(16)17/h2-6,12-13H,7-10H2,1H3,(H,16,17)(H,18,19)
InChIKeyOCWGTBGIAGNUOX-UHFFFAOYSA-N
XLogP1.46
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-2,3-dibenzylhexanedioic acid
CID 172870209
(4S)-4-methyl-5-phenylpentanoic acid
CID 6995676
(3,5-dicarboxy-1-phenylpentan-2-yl)-hydroxy-oxophosphanium
CID 70151667
2-(1-phenylheptan-2-yl)butanedioic acid
CID 175459983
3-benzyl-2-fluoropentanoic acid
CID 81357340
(2S,3S)-2,3-bis[(4-hydroxyphenyl)methyl]hexanedioic acid
CID 172870226
(2R)-2-methylsulfonyl-3-phenylpropanoic acid
CID 93311954
4-[(2-methyl-3-phenylpropyl)amino]-5-phenylpentanoic acid
CID 122045966
(4R)-5-phenyl-4-(propan-2-ylamino)pentanoic acid
CID 155468055
(4R)-4-[(4-aminophenyl)methyl]-5-methylhexanoic acid
CID 88973344
(2S,3S)-2-benzyl-3-decylbutanedioic acid
CID 59112992
4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5-phenylpentanoic acid
CID 120547199

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylsulfonyl-3-phenylpropan-2-yl)pentanedioic acid?
The IUPAC name of 2-(1-methylsulfonyl-3-phenylpropan-2-yl)pentanedioic acid (CID 22460496) is 2-(1-methylsulfonyl-3-phenylpropan-2-yl)pentanedioic acid.
What is the SMILES notation for 2-(1-methylsulfonyl-3-phenylpropan-2-yl)pentanedioic acid?
The canonical SMILES for 2-(1-methylsulfonyl-3-phenylpropan-2-yl)pentanedioic acid is CS(=O)(=O)CC(Cc1ccccc1)C(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-(1-methylsulfonyl-3-phenylpropan-2-yl)pentanedioic acid?
The InChIKey is OCWGTBGIAGNUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6S/c1-22(20,21)10-12(9-11-5-3-2-4-6-11)13(15(18)19)7-8-14(16)17/h2-6,12-13H,7-10H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-(1-methylsulfonyl-3-phenylpropan-2-yl)pentanedioic acid?
2-(1-methylsulfonyl-3-phenylpropan-2-yl)pentanedioic acid has a molecular weight of 328.39 g/mol, XLogP of 1.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylsulfonyl-3-phenylpropan-2-yl)pentanedioic acid is sourced from PubChem (CID 22460496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).