5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2-(tritylsulfanylmethyl)pentanoic acid

C34H40O6S — CID 69212468

IUPAC5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2-(tritylsulfanylmethyl)pentanoic acid
SMILESCC(C)(C)OC(=O)C(CC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C34H40O6S/c1-32(2,3)39-30(37)28(31(38)40-33(4,5)6)22-24(29(35)36)23-41-34(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-21,24,28H,22-23H2,1-6H3,(H,35,36)
InChIKeySKSVHINBPPKCRI-UHFFFAOYSA-N
MW576.76 g/mol
LogP7.10
Rot. Bonds11

About 5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2-(tritylsulfanylmethyl)pentanoic acid

5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2-(tritylsulfanylmethyl)pentanoic acid (PubChem CID 69212468) has the molecular formula C34H40O6S and a molecular weight of 576.76 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2-(tritylsulfanylmethyl)pentanoic acid.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2-(tritylsulfanylmethyl)pentanoic acid
PubChem CID69212468
Molecular FormulaC34H40O6S
Molecular Weight576.76 g/mol
Exact Mass576.25
IUPAC Name5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2-(tritylsulfanylmethyl)pentanoic acid
SMILESCC(C)(C)OC(=O)C(CC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C34H40O6S/c1-32(2,3)39-30(37)28(31(38)40-33(4,5)6)22-24(29(35)36)23-41-34(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-21,24,28H,22-23H2,1-6H3,(H,35,36)
InChIKeySKSVHINBPPKCRI-UHFFFAOYSA-N
XLogP7.10
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.76
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2-(tritylsulfanylmethyl)pentanoic acid?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2-(tritylsulfanylmethyl)pentanoic acid (CID 69212468) is 5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2-(tritylsulfanylmethyl)pentanoic acid.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2-(tritylsulfanylmethyl)pentanoic acid?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2-(tritylsulfanylmethyl)pentanoic acid is CC(C)(C)OC(=O)C(CC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2-(tritylsulfanylmethyl)pentanoic acid?
The InChIKey is SKSVHINBPPKCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O6S/c1-32(2,3)39-30(37)28(31(38)40-33(4,5)6)22-24(29(35)36)23-41-34(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-21,24,28H,22-23H2,1-6H3,(H,35,36).
What are the key properties of 5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2-(tritylsulfanylmethyl)pentanoic acid?
5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2-(tritylsulfanylmethyl)pentanoic acid has a molecular weight of 576.76 g/mol, XLogP of 7.10, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2-(tritylsulfanylmethyl)pentanoic acid is sourced from PubChem (CID 69212468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).