tert-butyl N-[(2R)-1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-oxobutan-2-yl]carbamate

C20H26N2O5S — CID 157241355

IUPACtert-butyl N-[(2R)-1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-oxobutan-2-yl]carbamate
SMILESCC(=O)[C@H](CSC1CC(=O)N(Cc2ccccc2)C1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H26N2O5S/c1-13(23)15(21-19(26)27-20(2,3)4)12-28-16-10-17(24)22(18(16)25)11-14-8-6-5-7-9-14/h5-9,15-16H,10-12H2,1-4H3,(H,21,26)/t15-,16?/m0/s1
InChIKeyAVGFVWYKHCANCG-VYRBHSGPSA-N
MW406.50 g/mol
LogP2.53
Rot. Bonds7

About tert-butyl N-[(2R)-1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-oxobutan-2-yl]carbamate (PubChem CID 157241355) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-oxobutan-2-yl]carbamate
PubChem CID157241355
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Nametert-butyl N-[(2R)-1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-oxobutan-2-yl]carbamate
SMILESCC(=O)[C@H](CSC1CC(=O)N(Cc2ccccc2)C1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H26N2O5S/c1-13(23)15(21-19(26)27-20(2,3)4)12-28-16-10-17(24)22(18(16)25)11-14-8-6-5-7-9-14/h5-9,15-16H,10-12H2,1-4H3,(H,21,26)/t15-,16?/m0/s1
InChIKeyAVGFVWYKHCANCG-VYRBHSGPSA-N
XLogP2.53
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.53
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

1-benzyl-3-ethylsulfanylpyrrolidine-2,5-dione
CID 132966694
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
3-benzylsulfanyl-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 12043880
benzyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 59029639
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
1-benzyl-3-phenylsulfanylpyrrolidine-2,5-dione
CID 86231924
tert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate
CID 10754954
(2S)-3-(1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11103613
tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
CID 70105453
tert-butyl N-[(2S,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]carbamate
CID 92998286
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-oxobutan-2-yl]carbamate (CID 157241355) is tert-butyl N-[(2R)-1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-oxobutan-2-yl]carbamate is CC(=O)[C@H](CSC1CC(=O)N(Cc2ccccc2)C1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-oxobutan-2-yl]carbamate?
The InChIKey is AVGFVWYKHCANCG-VYRBHSGPSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-13(23)15(21-19(26)27-20(2,3)4)12-28-16-10-17(24)22(18(16)25)11-14-8-6-5-7-9-14/h5-9,15-16H,10-12H2,1-4H3,(H,21,26)/t15-,16?/m0/s1.
What are the key properties of tert-butyl N-[(2R)-1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-oxobutan-2-yl]carbamate has a molecular weight of 406.50 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 157241355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).