(2R)-3,3-dimethyl-4-(3-phenoxysulfonylpropylsulfonyloxy)-2-(1-phenylpropoxy)butanoic acid

C24H32O9S2 — CID 87207574

IUPAC(2R)-3,3-dimethyl-4-(3-phenoxysulfonylpropylsulfonyloxy)-2-(1-phenylpropoxy)butanoic acid
SMILESCCC(O[C@@H](C(=O)O)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C24H32O9S2/c1-4-21(19-12-7-5-8-13-19)32-22(23(25)26)24(2,3)18-31-34(27,28)16-11-17-35(29,30)33-20-14-9-6-10-15-20/h5-10,12-15,21-22H,4,11,16-18H2,1-3H3,(H,25,26)/t21?,22-/m0/s1
InChIKeyDVMMUIMEZIGOSV-KEKNWZKVSA-N
MW528.65 g/mol
LogP3.78
Rot. Bonds15

About (2R)-3,3-dimethyl-4-(3-phenoxysulfonylpropylsulfonyloxy)-2-(1-phenylpropoxy)butanoic acid

(2R)-3,3-dimethyl-4-(3-phenoxysulfonylpropylsulfonyloxy)-2-(1-phenylpropoxy)butanoic acid (PubChem CID 87207574) has the molecular formula C24H32O9S2 and a molecular weight of 528.65 g/mol. Its IUPAC name is (2R)-3,3-dimethyl-4-(3-phenoxysulfonylpropylsulfonyloxy)-2-(1-phenylpropoxy)butanoic acid.

Molecular Properties

Compound Name(2R)-3,3-dimethyl-4-(3-phenoxysulfonylpropylsulfonyloxy)-2-(1-phenylpropoxy)butanoic acid
PubChem CID87207574
Molecular FormulaC24H32O9S2
Molecular Weight528.65 g/mol
Exact Mass528.15
IUPAC Name(2R)-3,3-dimethyl-4-(3-phenoxysulfonylpropylsulfonyloxy)-2-(1-phenylpropoxy)butanoic acid
SMILESCCC(O[C@@H](C(=O)O)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C24H32O9S2/c1-4-21(19-12-7-5-8-13-19)32-22(23(25)26)24(2,3)18-31-34(27,28)16-11-17-35(29,30)33-20-14-9-6-10-15-20/h5-10,12-15,21-22H,4,11,16-18H2,1-3H3,(H,25,26)/t21?,22-/m0/s1
InChIKeyDVMMUIMEZIGOSV-KEKNWZKVSA-N
XLogP3.78
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-phenoxysulfonyl-2-phenylbutanoate
CID 134882214
[(1R)-1-phenylethyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87366575
1-phenylethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87365440
sodium;(2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoic acid;ethyl (2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoate;ethyl (2R)-2-hydroxy-3,3-dimethyl-4-(3-sulfinatopropylsulfonyloxy)butanoate;hydroxide
CID 158523261
diphenyl ethane-1,2-disulfonate
CID 4219954
phenyl 3-oxohexane-1-sulfonate
CID 102166879
sodium;hydride;phenyl propane-1-sulfonate
CID 174291671
phenyl 3-azidopropane-1-sulfonate
CID 174965112
phenyl 5-cyanopentane-1-sulfonate
CID 11459445
3-phenoxypropyl pentane-1-sulfonate
CID 143878300
sodium;hydride;oxirane;phenyl dodecane-1-sulfonate
CID 174794479
phenylsulfanylbenzene;(4-phenylsulfanylphenyl) octane-1-sulfonate
CID 87453116

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3-dimethyl-4-(3-phenoxysulfonylpropylsulfonyloxy)-2-(1-phenylpropoxy)butanoic acid?
The IUPAC name of (2R)-3,3-dimethyl-4-(3-phenoxysulfonylpropylsulfonyloxy)-2-(1-phenylpropoxy)butanoic acid (CID 87207574) is (2R)-3,3-dimethyl-4-(3-phenoxysulfonylpropylsulfonyloxy)-2-(1-phenylpropoxy)butanoic acid.
What is the SMILES notation for (2R)-3,3-dimethyl-4-(3-phenoxysulfonylpropylsulfonyloxy)-2-(1-phenylpropoxy)butanoic acid?
The canonical SMILES for (2R)-3,3-dimethyl-4-(3-phenoxysulfonylpropylsulfonyloxy)-2-(1-phenylpropoxy)butanoic acid is CCC(O[C@@H](C(=O)O)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)Oc1ccccc1)c1ccccc1.
What is the InChIKey of (2R)-3,3-dimethyl-4-(3-phenoxysulfonylpropylsulfonyloxy)-2-(1-phenylpropoxy)butanoic acid?
The InChIKey is DVMMUIMEZIGOSV-KEKNWZKVSA-N. The full InChI is InChI=1S/C24H32O9S2/c1-4-21(19-12-7-5-8-13-19)32-22(23(25)26)24(2,3)18-31-34(27,28)16-11-17-35(29,30)33-20-14-9-6-10-15-20/h5-10,12-15,21-22H,4,11,16-18H2,1-3H3,(H,25,26)/t21?,22-/m0/s1.
What are the key properties of (2R)-3,3-dimethyl-4-(3-phenoxysulfonylpropylsulfonyloxy)-2-(1-phenylpropoxy)butanoic acid?
(2R)-3,3-dimethyl-4-(3-phenoxysulfonylpropylsulfonyloxy)-2-(1-phenylpropoxy)butanoic acid has a molecular weight of 528.65 g/mol, XLogP of 3.78, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3-dimethyl-4-(3-phenoxysulfonylpropylsulfonyloxy)-2-(1-phenylpropoxy)butanoic acid is sourced from PubChem (CID 87207574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).