tert-butyl N-[3-[(2-methoxyacetyl)amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate

C20H39N3O6 — CID 118721809

IUPACtert-butyl N-[3-[(2-methoxyacetyl)amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
SMILESCOCC(=O)NCCCN(CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H39N3O6/c1-19(2,3)28-17(25)22-11-8-9-13-23(18(26)29-20(4,5)6)14-10-12-21-16(24)15-27-7/h8-15H2,1-7H3,(H,21,24)(H,22,25)
InChIKeyGKKDWSKZKDTWPA-UHFFFAOYSA-N
MW417.55 g/mol
LogP2.68
Rot. Bonds11

About tert-butyl N-[3-[(2-methoxyacetyl)amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate

tert-butyl N-[3-[(2-methoxyacetyl)amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate (PubChem CID 118721809) has the molecular formula C20H39N3O6 and a molecular weight of 417.55 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-methoxyacetyl)amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-methoxyacetyl)amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
PubChem CID118721809
Molecular FormulaC20H39N3O6
Molecular Weight417.55 g/mol
Exact Mass417.28
IUPAC Nametert-butyl N-[3-[(2-methoxyacetyl)amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
SMILESCOCC(=O)NCCCN(CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H39N3O6/c1-19(2,3)28-17(25)22-11-8-9-13-23(18(26)29-20(4,5)6)14-10-12-21-16(24)15-27-7/h8-15H2,1-7H3,(H,21,24)(H,22,25)
InChIKeyGKKDWSKZKDTWPA-UHFFFAOYSA-N
XLogP2.68
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-methoxyacetyl)amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2-methoxyacetyl)amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate (CID 118721809) is tert-butyl N-[3-[(2-methoxyacetyl)amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-methoxyacetyl)amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-methoxyacetyl)amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate is COCC(=O)NCCCN(CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(2-methoxyacetyl)amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?
The InChIKey is GKKDWSKZKDTWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3O6/c1-19(2,3)28-17(25)22-11-8-9-13-23(18(26)29-20(4,5)6)14-10-12-21-16(24)15-27-7/h8-15H2,1-7H3,(H,21,24)(H,22,25).
What are the key properties of tert-butyl N-[3-[(2-methoxyacetyl)amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?
tert-butyl N-[3-[(2-methoxyacetyl)amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate has a molecular weight of 417.55 g/mol, XLogP of 2.68, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-methoxyacetyl)amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate is sourced from PubChem (CID 118721809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).