tert-butyl 6-[2-aminoethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]hexanoate

C21H43N3O4 — CID 57264736

IUPACtert-butyl 6-[2-aminoethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]hexanoate
SMILESCC(C)(C)OC(=O)CCCCCN(CCN)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H43N3O4/c1-20(2,3)27-18(25)12-8-7-10-15-24(17-13-22)16-11-9-14-23-19(26)28-21(4,5)6/h7-17,22H2,1-6H3,(H,23,26)
InChIKeyHRSLASOFRZNJAK-UHFFFAOYSA-N
MW401.59 g/mol
LogP3.45
Rot. Bonds13

About tert-butyl 6-[2-aminoethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]hexanoate

tert-butyl 6-[2-aminoethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]hexanoate (PubChem CID 57264736) has the molecular formula C21H43N3O4 and a molecular weight of 401.59 g/mol. Its IUPAC name is tert-butyl 6-[2-aminoethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]hexanoate.

Molecular Properties

Compound Nametert-butyl 6-[2-aminoethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]hexanoate
PubChem CID57264736
Molecular FormulaC21H43N3O4
Molecular Weight401.59 g/mol
Exact Mass401.33
IUPAC Nametert-butyl 6-[2-aminoethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]hexanoate
SMILESCC(C)(C)OC(=O)CCCCCN(CCN)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H43N3O4/c1-20(2,3)27-18(25)12-8-7-10-15-24(17-13-22)16-11-9-14-23-19(26)28-21(4,5)6/h7-17,22H2,1-6H3,(H,23,26)
InChIKeyHRSLASOFRZNJAK-UHFFFAOYSA-N
XLogP3.45
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.59
LogP ≤ 53.45
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 6-[2-aminoethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]hexanoate?
The IUPAC name of tert-butyl 6-[2-aminoethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]hexanoate (CID 57264736) is tert-butyl 6-[2-aminoethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]hexanoate.
What is the SMILES notation for tert-butyl 6-[2-aminoethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]hexanoate?
The canonical SMILES for tert-butyl 6-[2-aminoethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]hexanoate is CC(C)(C)OC(=O)CCCCCN(CCN)CCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-[2-aminoethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]hexanoate?
The InChIKey is HRSLASOFRZNJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N3O4/c1-20(2,3)27-18(25)12-8-7-10-15-24(17-13-22)16-11-9-14-23-19(26)28-21(4,5)6/h7-17,22H2,1-6H3,(H,23,26).
What are the key properties of tert-butyl 6-[2-aminoethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]hexanoate?
tert-butyl 6-[2-aminoethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]hexanoate has a molecular weight of 401.59 g/mol, XLogP of 3.45, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-aminoethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]hexanoate is sourced from PubChem (CID 57264736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).