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

C17H35N3O4 — CID 130174309

IUPACtert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate
SMILESCC(CCNCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H35N3O4/c1-13(20-15(22)24-17(5,6)7)9-12-18-10-8-11-19-14(21)23-16(2,3)4/h13,18H,8-12H2,1-7H3,(H,19,21)(H,20,22)
InChIKeyHKHWPCAPBWKWSG-UHFFFAOYSA-N
MW345.48 g/mol
LogP2.79
Rot. Bonds8

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

tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate (PubChem CID 130174309) has the molecular formula C17H35N3O4 and a molecular weight of 345.48 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate
PubChem CID130174309
Molecular FormulaC17H35N3O4
Molecular Weight345.48 g/mol
Exact Mass345.26
IUPAC Nametert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate
SMILESCC(CCNCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H35N3O4/c1-13(20-15(22)24-17(5,6)7)9-12-18-10-8-11-19-14(21)23-16(2,3)4/h13,18H,8-12H2,1-7H3,(H,19,21)(H,20,22)
InChIKeyHKHWPCAPBWKWSG-UHFFFAOYSA-N
XLogP2.79
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 52.79
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-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[(2S)-1-[3-[4-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propylamino]butylamino]propylamino]-1-oxopropan-2-yl]carbamate
CID 11006083
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-[3-(2-methylpropylamino)propyl]carbamate
CID 59722489
tert-butyl N-[3-(5-methylhexan-2-ylamino)propyl]carbamate
CID 81344613
tert-butyl N-[3-(pentan-2-ylamino)propyl]carbamate
CID 81344324
tert-butyl N-[3-[3-(tert-butylamino)propylamino]propyl]carbamate
CID 139566779
6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-ylcarbamic acid
CID 141446573
tert-butyl N-[2-(3-hydroxybutylamino)ethyl]carbamate
CID 115628927
CID 58849446
CID 58849446
tert-butyl N-[3-(decylamino)propyl]carbamate
CID 103821957
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 22961358

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate (CID 130174309) is tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate is CC(CCNCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate?
The InChIKey is HKHWPCAPBWKWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O4/c1-13(20-15(22)24-17(5,6)7)9-12-18-10-8-11-19-14(21)23-16(2,3)4/h13,18H,8-12H2,1-7H3,(H,19,21)(H,20,22).
What are the key properties of tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate?
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate has a molecular weight of 345.48 g/mol, XLogP of 2.79, 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]butylamino]propyl]carbamate is sourced from PubChem (CID 130174309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).