(3-methyl-4-propan-2-ylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate

C23H25NO4S — CID 8886668

IUPAC(3-methyl-4-propan-2-ylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
SMILESCSCC[C@H](C(=O)Oc1ccc(C(C)C)c(C)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H25NO4S/c1-14(2)17-10-9-16(13-15(17)3)28-23(27)20(11-12-29-4)24-21(25)18-7-5-6-8-19(18)22(24)26/h5-10,13-14,20H,11-12H2,1-4H3/t20-/m1/s1
InChIKeyAINLDEGCBKHLSN-HXUWFJFHSA-N
MW411.52 g/mol
LogP4.44
Rot. Bonds7

About (3-methyl-4-propan-2-ylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate

(3-methyl-4-propan-2-ylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate (PubChem CID 8886668) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is (3-methyl-4-propan-2-ylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(3-methyl-4-propan-2-ylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
PubChem CID8886668
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name(3-methyl-4-propan-2-ylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
SMILESCSCC[C@H](C(=O)Oc1ccc(C(C)C)c(C)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H25NO4S/c1-14(2)17-10-9-16(13-15(17)3)28-23(27)20(11-12-29-4)24-21(25)18-7-5-6-8-19(18)22(24)26/h5-10,13-14,20H,11-12H2,1-4H3/t20-/m1/s1
InChIKeyAINLDEGCBKHLSN-HXUWFJFHSA-N
XLogP4.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2401440
1,3-benzodioxol-5-yl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2401441
(4-chloro-2-methylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 7698673
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride
CID 14297354
(3,3-dimethyl-2-oxobutyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2441587
(4-chloro-3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 19170525
(4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 84831473
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 9328276
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 7855604
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 7599252
(2R)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 8502417
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2374431

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-propan-2-ylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The IUPAC name of (3-methyl-4-propan-2-ylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate (CID 8886668) is (3-methyl-4-propan-2-ylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate.
What is the SMILES notation for (3-methyl-4-propan-2-ylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The canonical SMILES for (3-methyl-4-propan-2-ylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate is CSCC[C@H](C(=O)Oc1ccc(C(C)C)c(C)c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (3-methyl-4-propan-2-ylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The InChIKey is AINLDEGCBKHLSN-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-14(2)17-10-9-16(13-15(17)3)28-23(27)20(11-12-29-4)24-21(25)18-7-5-6-8-19(18)22(24)26/h5-10,13-14,20H,11-12H2,1-4H3/t20-/m1/s1.
What are the key properties of (3-methyl-4-propan-2-ylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
(3-methyl-4-propan-2-ylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate has a molecular weight of 411.52 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-propan-2-ylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate is sourced from PubChem (CID 8886668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).