tert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-methyl-1-sulfanylidenebutan-2-yl]carbamate

C18H22N2O4S — CID 10808634

IUPACtert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-methyl-1-sulfanylidenebutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=S)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H22N2O4S/c1-10(2)13(19-17(23)24-18(3,4)5)16(25)20-14(21)11-8-6-7-9-12(11)15(20)22/h6-10,13H,1-5H3,(H,19,23)/t13-/m0/s1
InChIKeyCBCRLKWNWPLTQT-ZDUSSCGKSA-N
MW362.45 g/mol
LogP3.16
Rot. Bonds3

About tert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-methyl-1-sulfanylidenebutan-2-yl]carbamate

tert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-methyl-1-sulfanylidenebutan-2-yl]carbamate (PubChem CID 10808634) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-methyl-1-sulfanylidenebutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-methyl-1-sulfanylidenebutan-2-yl]carbamate
PubChem CID10808634
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Nametert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-methyl-1-sulfanylidenebutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=S)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H22N2O4S/c1-10(2)13(19-17(23)24-18(3,4)5)16(25)20-14(21)11-8-6-7-9-12(11)15(20)22/h6-10,13H,1-5H3,(H,19,23)/t13-/m0/s1
InChIKeyCBCRLKWNWPLTQT-ZDUSSCGKSA-N
XLogP3.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dioxoisoindol-2-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162341735
tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702
tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793
(1,3-dioxoinden-2-yl) (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate
CID 166957872
tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]carbamate
CID 174995453
tert-butyl N-[(2R)-1-(2,3-dihydro-1H-inden-2-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 97354698
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86921437
tert-butyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 11367915
methyl 3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10620645
tert-butyl N-[3-methyl-1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]carbamate
CID 110427478
tert-butyl (2S)-5-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134843419
tert-butyl N-[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70354306

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-methyl-1-sulfanylidenebutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-methyl-1-sulfanylidenebutan-2-yl]carbamate (CID 10808634) is tert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-methyl-1-sulfanylidenebutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-methyl-1-sulfanylidenebutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-methyl-1-sulfanylidenebutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=S)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-methyl-1-sulfanylidenebutan-2-yl]carbamate?
The InChIKey is CBCRLKWNWPLTQT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-10(2)13(19-17(23)24-18(3,4)5)16(25)20-14(21)11-8-6-7-9-12(11)15(20)22/h6-10,13H,1-5H3,(H,19,23)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-methyl-1-sulfanylidenebutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-methyl-1-sulfanylidenebutan-2-yl]carbamate has a molecular weight of 362.45 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-methyl-1-sulfanylidenebutan-2-yl]carbamate is sourced from PubChem (CID 10808634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).