tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-oxopropyl)carbamimidoyl]carbamate

C15H27N3O5 — CID 118594249

IUPACtert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-oxopropyl)carbamimidoyl]carbamate
SMILESCC(=O)CN(C)C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O5/c1-10(19)9-18(8)11(16-12(20)22-14(2,3)4)17-13(21)23-15(5,6)7/h9H2,1-8H3,(H,16,17,20,21)
InChIKeyYDSRFCVEUVGJRB-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.32
Rot. Bonds2

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

tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-oxopropyl)carbamimidoyl]carbamate (PubChem CID 118594249) has the molecular formula C15H27N3O5 and a molecular weight of 329.40 g/mol. Its IUPAC name is tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-oxopropyl)carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-oxopropyl)carbamimidoyl]carbamate
PubChem CID118594249
Molecular FormulaC15H27N3O5
Molecular Weight329.40 g/mol
Exact Mass329.20
IUPAC Nametert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-oxopropyl)carbamimidoyl]carbamate
SMILESCC(=O)CN(C)C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O5/c1-10(19)9-18(8)11(16-12(20)22-14(2,3)4)17-13(21)23-15(5,6)7/h9H2,1-8H3,(H,16,17,20,21)
InChIKeyYDSRFCVEUVGJRB-UHFFFAOYSA-N
XLogP2.32
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-oxopropyl)carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-oxopropyl)carbamimidoyl]carbamate (CID 118594249) is tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-oxopropyl)carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-oxopropyl)carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-oxopropyl)carbamimidoyl]carbamate is CC(=O)CN(C)C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-oxopropyl)carbamimidoyl]carbamate?
The InChIKey is YDSRFCVEUVGJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O5/c1-10(19)9-18(8)11(16-12(20)22-14(2,3)4)17-13(21)23-15(5,6)7/h9H2,1-8H3,(H,16,17,20,21).
What are the key properties of tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-oxopropyl)carbamimidoyl]carbamate?
tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-oxopropyl)carbamimidoyl]carbamate has a molecular weight of 329.40 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-oxopropyl)carbamimidoyl]carbamate is sourced from PubChem (CID 118594249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).