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

C20H39N3O6 — CID 118721812

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

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

tert-butyl N-[4-[(2-methoxyacetyl)amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (PubChem CID 118721812) has the molecular formula C20H39N3O6 and a molecular weight of 417.55 g/mol. Its IUPAC name is tert-butyl N-[4-[(2-methoxyacetyl)amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2-methoxyacetyl)amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
PubChem CID118721812
Molecular FormulaC20H39N3O6
Molecular Weight417.55 g/mol
Exact Mass417.28
IUPAC Nametert-butyl N-[4-[(2-methoxyacetyl)amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESCOCC(=O)NCCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H39N3O6/c1-19(2,3)28-17(25)22-12-10-14-23(18(26)29-20(4,5)6)13-9-8-11-21-16(24)15-27-7/h8-15H2,1-7H3,(H,21,24)(H,22,25)
InChIKeyBALWKTONWZMQEC-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-[4-[(2-methoxyacetyl)amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2-methoxyacetyl)amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (CID 118721812) is tert-butyl N-[4-[(2-methoxyacetyl)amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2-methoxyacetyl)amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2-methoxyacetyl)amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is COCC(=O)NCCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[(2-methoxyacetyl)amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The InChIKey is BALWKTONWZMQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3O6/c1-19(2,3)28-17(25)22-12-10-14-23(18(26)29-20(4,5)6)13-9-8-11-21-16(24)15-27-7/h8-15H2,1-7H3,(H,21,24)(H,22,25).
What are the key properties of tert-butyl N-[4-[(2-methoxyacetyl)amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
tert-butyl N-[4-[(2-methoxyacetyl)amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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-[4-[(2-methoxyacetyl)amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is sourced from PubChem (CID 118721812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).