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

C16H33N3O4 — CID 10404463

IUPACtert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H33N3O4/c1-15(2,3)22-13(20)18-11-7-9-17-10-8-12-19-14(21)23-16(4,5)6/h17H,7-12H2,1-6H3,(H,18,20)(H,19,21)
InChIKeyRXUZRBQIVIUOLJ-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.41
Rot. Bonds8

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

tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate (PubChem CID 10404463) has the molecular formula C16H33N3O4 and a molecular weight of 331.46 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
PubChem CID10404463
Molecular FormulaC16H33N3O4
Molecular Weight331.46 g/mol
Exact Mass331.25
IUPAC Nametert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H33N3O4/c1-15(2,3)22-13(20)18-11-7-9-17-10-8-12-19-14(21)23-16(4,5)6/h17H,7-12H2,1-6H3,(H,18,20)(H,19,21)
InChIKeyRXUZRBQIVIUOLJ-UHFFFAOYSA-N
XLogP2.41
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.41
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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Related Compounds

tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-[3-[3-(tert-butylamino)propylamino]propyl]carbamate
CID 139566779
CID 58849446
CID 58849446
tert-butyl N-[3-(decylamino)propyl]carbamate
CID 103821957
tert-butyl N-[4-(propylamino)butyl]carbamate
CID 86071285
tert-butyl N-[3-[3-[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]butylamino]propylamino]-3-oxopropyl]carbamate
CID 10875262
tert-butyl N-[3-(pent-4-ynylamino)propyl]carbamate
CID 107095077
tert-butyl N-[3-(2-methylsulfinylethylamino)propyl]carbamate
CID 115747869
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetic acid
CID 5074020
tert-butyl N-[3-(6-oxohexylamino)propyl]carbamate
CID 142525218
tert-butyl N-[3-[3-(butanoylamino)propylamino]propyl]carbamate
CID 163381103
tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate
CID 10190757

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate (CID 10404463) is tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate?
The InChIKey is RXUZRBQIVIUOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O4/c1-15(2,3)22-13(20)18-11-7-9-17-10-8-12-19-14(21)23-16(4,5)6/h17H,7-12H2,1-6H3,(H,18,20)(H,19,21).
What are the key properties of tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate?
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate has a molecular weight of 331.46 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate is sourced from PubChem (CID 10404463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).