tert-butyl N-[N'-(2-amino-2-oxoethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C13H24N4O5 — CID 58789940

IUPACtert-butyl N-[N'-(2-amino-2-oxoethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H24N4O5/c1-12(2,3)21-10(19)16-9(15-7-8(14)18)17-11(20)22-13(4,5)6/h7H2,1-6H3,(H2,14,18)(H2,15,16,17,19,20)
InChIKeyVOLJFYTWASUGAA-UHFFFAOYSA-N
MW316.36 g/mol
LogP0.88
Rot. Bonds2

About tert-butyl N-[N'-(2-amino-2-oxoethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-(2-amino-2-oxoethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 58789940) has the molecular formula C13H24N4O5 and a molecular weight of 316.36 g/mol. Its IUPAC name is tert-butyl N-[N'-(2-amino-2-oxoethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-(2-amino-2-oxoethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID58789940
Molecular FormulaC13H24N4O5
Molecular Weight316.36 g/mol
Exact Mass316.17
IUPAC Nametert-butyl N-[N'-(2-amino-2-oxoethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H24N4O5/c1-12(2,3)21-10(19)16-9(15-7-8(14)18)17-11(20)22-13(4,5)6/h7H2,1-6H3,(H2,14,18)(H2,15,16,17,19,20)
InChIKeyVOLJFYTWASUGAA-UHFFFAOYSA-N
XLogP0.88
TPSA132.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-(2-amino-2-oxoethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-(2-amino-2-oxoethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 58789940) is tert-butyl N-[N'-(2-amino-2-oxoethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-(2-amino-2-oxoethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-(2-amino-2-oxoethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NCC(N)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-(2-amino-2-oxoethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is VOLJFYTWASUGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O5/c1-12(2,3)21-10(19)16-9(15-7-8(14)18)17-11(20)22-13(4,5)6/h7H2,1-6H3,(H2,14,18)(H2,15,16,17,19,20).
What are the key properties of tert-butyl N-[N'-(2-amino-2-oxoethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-(2-amino-2-oxoethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 316.36 g/mol, XLogP of 0.88, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-(2-amino-2-oxoethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 58789940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).