tert-butyl N-[2-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]disulfanyl]propyl]carbamate

C18H36N2O4S2 — CID 140880756

IUPACtert-butyl N-[2-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]disulfanyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(C)SSC(C)(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H36N2O4S2/c1-15(2,3)23-13(21)19-11-17(7,8)25-26-18(9,10)12-20-14(22)24-16(4,5)6/h11-12H2,1-10H3,(H,19,21)(H,20,22)
InChIKeyFQRNYLRRDNVWKD-UHFFFAOYSA-N
MW408.63 g/mol
LogP4.97
Rot. Bonds7

About tert-butyl N-[2-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]disulfanyl]propyl]carbamate

tert-butyl N-[2-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]disulfanyl]propyl]carbamate (PubChem CID 140880756) has the molecular formula C18H36N2O4S2 and a molecular weight of 408.63 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]disulfanyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]disulfanyl]propyl]carbamate
PubChem CID140880756
Molecular FormulaC18H36N2O4S2
Molecular Weight408.63 g/mol
Exact Mass408.21
IUPAC Nametert-butyl N-[2-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]disulfanyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(C)SSC(C)(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H36N2O4S2/c1-15(2,3)23-13(21)19-11-17(7,8)25-26-18(9,10)12-20-14(22)24-16(4,5)6/h11-12H2,1-10H3,(H,19,21)(H,20,22)
InChIKeyFQRNYLRRDNVWKD-UHFFFAOYSA-N
XLogP4.97
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.63
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-methyl-2-sulfanylpropyl)carbamate
CID 45092056
tert-butyl N-[2,2-bis(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 12986877
tert-butyl N-(2-ethyl-2-methylbutyl)carbamate
CID 90843997
tert-butyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 4114359
2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 66174172
CID 155701570
CID 155701570
tert-butyl N-(bromomethyl)carbamate
CID 20614913
tert-butyl N-(2-benzylsulfanyl-2-methylpropyl)carbamate
CID 67723796
tert-butyl N-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]carbamate
CID 154779852
tert-butyl N-(2,3-diamino-2-methylpropyl)carbamate
CID 170622454
tert-butyl N-(2,2-difluoro-3-oxobutyl)carbamate
CID 129292881
2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 142350592

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]disulfanyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]disulfanyl]propyl]carbamate (CID 140880756) is tert-butyl N-[2-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]disulfanyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]disulfanyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]disulfanyl]propyl]carbamate is CC(C)(C)OC(=O)NCC(C)(C)SSC(C)(C)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]disulfanyl]propyl]carbamate?
The InChIKey is FQRNYLRRDNVWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O4S2/c1-15(2,3)23-13(21)19-11-17(7,8)25-26-18(9,10)12-20-14(22)24-16(4,5)6/h11-12H2,1-10H3,(H,19,21)(H,20,22).
What are the key properties of tert-butyl N-[2-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]disulfanyl]propyl]carbamate?
tert-butyl N-[2-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]disulfanyl]propyl]carbamate has a molecular weight of 408.63 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]disulfanyl]propyl]carbamate is sourced from PubChem (CID 140880756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).