tert-butyl N-but-3-enyl-N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-(oxiran-2-yl)ethyl]amino]propyl]carbamate

C21H38N2O6 — CID 167424528

IUPACtert-butyl N-but-3-enyl-N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-(oxiran-2-yl)ethyl]amino]propyl]carbamate
SMILESC=CCCN(CC(O)CN(CCC1CO1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H38N2O6/c1-8-9-11-22(18(25)28-20(2,3)4)13-16(24)14-23(12-10-17-15-27-17)19(26)29-21(5,6)7/h8,16-17,24H,1,9-15H2,2-7H3
InChIKeyVZSIZPXUWTVOBE-UHFFFAOYSA-N
MW414.54 g/mol
LogP3.19
Rot. Bonds10

About tert-butyl N-but-3-enyl-N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-(oxiran-2-yl)ethyl]amino]propyl]carbamate

tert-butyl N-but-3-enyl-N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-(oxiran-2-yl)ethyl]amino]propyl]carbamate (PubChem CID 167424528) has the molecular formula C21H38N2O6 and a molecular weight of 414.54 g/mol. Its IUPAC name is tert-butyl N-but-3-enyl-N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-(oxiran-2-yl)ethyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-but-3-enyl-N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-(oxiran-2-yl)ethyl]amino]propyl]carbamate
PubChem CID167424528
Molecular FormulaC21H38N2O6
Molecular Weight414.54 g/mol
Exact Mass414.27
IUPAC Nametert-butyl N-but-3-enyl-N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-(oxiran-2-yl)ethyl]amino]propyl]carbamate
SMILESC=CCCN(CC(O)CN(CCC1CO1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H38N2O6/c1-8-9-11-22(18(25)28-20(2,3)4)13-16(24)14-23(12-10-17-15-27-17)19(26)29-21(5,6)7/h8,16-17,24H,1,9-15H2,2-7H3
InChIKeyVZSIZPXUWTVOBE-UHFFFAOYSA-N
XLogP3.19
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-but-3-enyl-N-[3-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate
CID 167285936
tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-(oxiran-2-ylmethyl)amino]propyl]-N-prop-2-enylcarbamate
CID 167424525
tert-butyl N-but-3-enyl-N-[2-cyano-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-(oxiran-2-yl)ethyl]amino]propyl]carbamate
CID 172089898
tert-butyl N-[2-hydroxy-3-[3-isocyanopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-[2-(oxiran-2-yl)ethyl]carbamate
CID 172089921

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-but-3-enyl-N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-(oxiran-2-yl)ethyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-but-3-enyl-N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-(oxiran-2-yl)ethyl]amino]propyl]carbamate (CID 167424528) is tert-butyl N-but-3-enyl-N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-(oxiran-2-yl)ethyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-but-3-enyl-N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-(oxiran-2-yl)ethyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-but-3-enyl-N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-(oxiran-2-yl)ethyl]amino]propyl]carbamate is C=CCCN(CC(O)CN(CCC1CO1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-but-3-enyl-N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-(oxiran-2-yl)ethyl]amino]propyl]carbamate?
The InChIKey is VZSIZPXUWTVOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O6/c1-8-9-11-22(18(25)28-20(2,3)4)13-16(24)14-23(12-10-17-15-27-17)19(26)29-21(5,6)7/h8,16-17,24H,1,9-15H2,2-7H3.
What are the key properties of tert-butyl N-but-3-enyl-N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-(oxiran-2-yl)ethyl]amino]propyl]carbamate?
tert-butyl N-but-3-enyl-N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-(oxiran-2-yl)ethyl]amino]propyl]carbamate has a molecular weight of 414.54 g/mol, XLogP of 3.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-but-3-enyl-N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-(oxiran-2-yl)ethyl]amino]propyl]carbamate is sourced from PubChem (CID 167424528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).