[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate

C24H25N3O6S — CID 2374431

IUPAC[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
SMILESCSCC[C@H](C(=O)O[C@@H](C)C(=O)Nc1ccc(NC(C)=O)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H25N3O6S/c1-14(21(29)26-17-10-8-16(9-11-17)25-15(2)28)33-24(32)20(12-13-34-3)27-22(30)18-6-4-5-7-19(18)23(27)31/h4-11,14,20H,12-13H2,1-3H3,(H,25,28)(H,26,29)/t14-,20+/m0/s1
InChIKeyWJGKGZXIZFNMEM-VBKZILBWSA-N
MW483.55 g/mol
LogP2.93
Rot. Bonds9

About [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate (PubChem CID 2374431) has the molecular formula C24H25N3O6S and a molecular weight of 483.55 g/mol. Its IUPAC name is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
PubChem CID2374431
Molecular FormulaC24H25N3O6S
Molecular Weight483.55 g/mol
Exact Mass483.15
IUPAC Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
SMILESCSCC[C@H](C(=O)O[C@@H](C)C(=O)Nc1ccc(NC(C)=O)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H25N3O6S/c1-14(21(29)26-17-10-8-16(9-11-17)25-15(2)28)33-24(32)20(12-13-34-3)27-22(30)18-6-4-5-7-19(18)23(27)31/h4-11,14,20H,12-13H2,1-3H3,(H,25,28)(H,26,29)/t14-,20+/m0/s1
InChIKeyWJGKGZXIZFNMEM-VBKZILBWSA-N
XLogP2.93
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 9328276
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide
CID 3137675
4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzamide
CID 7926430
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2925840
[(2R)-1-anilino-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408501
(2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7914320
(2S)-N-[4-[(2S)-butan-2-yl]phenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7993629
(2S)-N-[4-[(2R)-butan-2-yl]phenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7993148
4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate
CID 9454248
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 46789890
propyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate
CID 18208621
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596961

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate (CID 2374431) is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate.
What is the SMILES notation for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The canonical SMILES for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate is CSCC[C@H](C(=O)O[C@@H](C)C(=O)Nc1ccc(NC(C)=O)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The InChIKey is WJGKGZXIZFNMEM-VBKZILBWSA-N. The full InChI is InChI=1S/C24H25N3O6S/c1-14(21(29)26-17-10-8-16(9-11-17)25-15(2)28)33-24(32)20(12-13-34-3)27-22(30)18-6-4-5-7-19(18)23(27)31/h4-11,14,20H,12-13H2,1-3H3,(H,25,28)(H,26,29)/t14-,20+/m0/s1.
What are the key properties of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate has a molecular weight of 483.55 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate is sourced from PubChem (CID 2374431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).