tert-butyl N-[(2R,3S)-3-tert-butylsulfanyl-2-methyl-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C20H38N2O5S — CID 44512513

IUPACtert-butyl N-[(2R,3S)-3-tert-butylsulfanyl-2-methyl-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC[C@H](SC(C)(C)C)[C@@](C)(C=O)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H38N2O5S/c1-12-14(28-19(8,9)10)20(11,13-23)22(16(25)27-18(5,6)7)21-15(24)26-17(2,3)4/h13-14H,12H2,1-11H3,(H,21,24)/t14-,20+/m0/s1
InChIKeyQYZZZXMHIYKJPL-VBKZILBWSA-N
MW418.60 g/mol
LogP4.93
Rot. Bonds5

About tert-butyl N-[(2R,3S)-3-tert-butylsulfanyl-2-methyl-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

tert-butyl N-[(2R,3S)-3-tert-butylsulfanyl-2-methyl-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 44512513) has the molecular formula C20H38N2O5S and a molecular weight of 418.60 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-3-tert-butylsulfanyl-2-methyl-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-3-tert-butylsulfanyl-2-methyl-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID44512513
Molecular FormulaC20H38N2O5S
Molecular Weight418.60 g/mol
Exact Mass418.25
IUPAC Nametert-butyl N-[(2R,3S)-3-tert-butylsulfanyl-2-methyl-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC[C@H](SC(C)(C)C)[C@@](C)(C=O)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H38N2O5S/c1-12-14(28-19(8,9)10)20(11,13-23)22(16(25)27-18(5,6)7)21-15(24)26-17(2,3)4/h13-14H,12H2,1-11H3,(H,21,24)/t14-,20+/m0/s1
InChIKeyQYZZZXMHIYKJPL-VBKZILBWSA-N
XLogP4.93
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.60
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S,3R)-2-methyl-3-(2-methyl-1H-indol-3-yl)-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 102418411
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-2-(2-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 54577862
tert-butyl N-(4-hydroxybutan-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
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CID 15039934
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(3-oxopentan-2-yl)carbamate
CID 11823244
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-thiophen-2-ylpropan-2-yl)carbamate
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tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-oxodecyl)carbamate
CID 132578614
tert-butyl N-[1-(tert-butyldisulfanyl)-2-formyl-3-hydroxypropan-2-yl]carbamate
CID 123820538
acetic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 162336358
tert-butyl N-ethyl-N-(2-methyl-1-oxopropan-2-yl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-3-tert-butylsulfanyl-2-methyl-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-3-tert-butylsulfanyl-2-methyl-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 44512513) is tert-butyl N-[(2R,3S)-3-tert-butylsulfanyl-2-methyl-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-3-tert-butylsulfanyl-2-methyl-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-3-tert-butylsulfanyl-2-methyl-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is CC[C@H](SC(C)(C)C)[C@@](C)(C=O)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,3S)-3-tert-butylsulfanyl-2-methyl-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is QYZZZXMHIYKJPL-VBKZILBWSA-N. The full InChI is InChI=1S/C20H38N2O5S/c1-12-14(28-19(8,9)10)20(11,13-23)22(16(25)27-18(5,6)7)21-15(24)26-17(2,3)4/h13-14H,12H2,1-11H3,(H,21,24)/t14-,20+/m0/s1.
What are the key properties of tert-butyl N-[(2R,3S)-3-tert-butylsulfanyl-2-methyl-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-[(2R,3S)-3-tert-butylsulfanyl-2-methyl-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 418.60 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-3-tert-butylsulfanyl-2-methyl-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 44512513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).