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

C17H35N3O4 — CID 11121516

IUPACtert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCNCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H35N3O4/c1-16(2,3)23-14(21)19-12-8-7-10-18-11-9-13-20-15(22)24-17(4,5)6/h18H,7-13H2,1-6H3,(H,19,21)(H,20,22)
InChIKeyIGJAYGNJQNIACJ-UHFFFAOYSA-N
MW345.48 g/mol
LogP2.80
Rot. Bonds9

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

tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate (PubChem CID 11121516) has the molecular formula C17H35N3O4 and a molecular weight of 345.48 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate
PubChem CID11121516
Molecular FormulaC17H35N3O4
Molecular Weight345.48 g/mol
Exact Mass345.26
IUPAC Nametert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCNCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H35N3O4/c1-16(2,3)23-14(21)19-12-8-7-10-18-11-9-13-20-15(22)24-17(4,5)6/h18H,7-13H2,1-6H3,(H,19,21)(H,20,22)
InChIKeyIGJAYGNJQNIACJ-UHFFFAOYSA-N
XLogP2.80
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate (CID 11121516) is tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate is CC(C)(C)OC(=O)NCCCCNCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate?
The InChIKey is IGJAYGNJQNIACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O4/c1-16(2,3)23-14(21)19-12-8-7-10-18-11-9-13-20-15(22)24-17(4,5)6/h18H,7-13H2,1-6H3,(H,19,21)(H,20,22).
What are the key properties of tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate?
tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate has a molecular weight of 345.48 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate is sourced from PubChem (CID 11121516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).