[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate

C19H24N2O5S — CID 8977460

IUPAC[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate
SMILESCSC[C@H](C(=O)O[C@@H](C)C(=O)NC(C)(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H24N2O5S/c1-11(15(22)20-19(2,3)4)26-18(25)14(10-27-5)21-16(23)12-8-6-7-9-13(12)17(21)24/h6-9,11,14H,10H2,1-5H3,(H,20,22)/t11-,14+/m0/s1
InChIKeyBLQIKYLAEYVOAI-SMDDNHRTSA-N
MW392.48 g/mol
LogP1.86
Rot. Bonds6

About [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate

[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate (PubChem CID 8977460) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate.

Molecular Properties

Compound Name[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate
PubChem CID8977460
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Name[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate
SMILESCSC[C@H](C(=O)O[C@@H](C)C(=O)NC(C)(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H24N2O5S/c1-11(15(22)20-19(2,3)4)26-18(25)14(10-27-5)21-16(23)12-8-6-7-9-13(12)17(21)24/h6-9,11,14H,10H2,1-5H3,(H,20,22)/t11-,14+/m0/s1
InChIKeyBLQIKYLAEYVOAI-SMDDNHRTSA-N
XLogP1.86
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate
CID 8977567
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 9328276
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408555
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2374431
methyl (2S,3S)-4-(tert-butylamino)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-oxobutanoate
CID 11067976
[(2R)-1-anilino-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408501
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate
CID 8977537
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 42901838
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408526
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 46789890
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533902
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 31278107

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate?
The IUPAC name of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate (CID 8977460) is [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate.
What is the SMILES notation for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate?
The canonical SMILES for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate is CSC[C@H](C(=O)O[C@@H](C)C(=O)NC(C)(C)C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate?
The InChIKey is BLQIKYLAEYVOAI-SMDDNHRTSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-11(15(22)20-19(2,3)4)26-18(25)14(10-27-5)21-16(23)12-8-6-7-9-13(12)17(21)24/h6-9,11,14H,10H2,1-5H3,(H,20,22)/t11-,14+/m0/s1.
What are the key properties of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate?
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate has a molecular weight of 392.48 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate is sourced from PubChem (CID 8977460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).