tert-butyl 3-[2-[2-(6-hydroxyhexylamino)ethylamino]ethylamino]propanoate

C17H37N3O3 — CID 87946722

IUPACtert-butyl 3-[2-[2-(6-hydroxyhexylamino)ethylamino]ethylamino]propanoate
SMILESCC(C)(C)OC(=O)CCNCCNCCNCCCCCCO
InChIInChI=1S/C17H37N3O3/c1-17(2,3)23-16(22)8-10-19-12-14-20-13-11-18-9-6-4-5-7-15-21/h18-21H,4-15H2,1-3H3
InChIKeyARSPWEPKJPWRIG-UHFFFAOYSA-N
MW331.50 g/mol
LogP1.04
Rot. Bonds15

About tert-butyl 3-[2-[2-(6-hydroxyhexylamino)ethylamino]ethylamino]propanoate

tert-butyl 3-[2-[2-(6-hydroxyhexylamino)ethylamino]ethylamino]propanoate (PubChem CID 87946722) has the molecular formula C17H37N3O3 and a molecular weight of 331.50 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-(6-hydroxyhexylamino)ethylamino]ethylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-(6-hydroxyhexylamino)ethylamino]ethylamino]propanoate
PubChem CID87946722
Molecular FormulaC17H37N3O3
Molecular Weight331.50 g/mol
Exact Mass331.28
IUPAC Nametert-butyl 3-[2-[2-(6-hydroxyhexylamino)ethylamino]ethylamino]propanoate
SMILESCC(C)(C)OC(=O)CCNCCNCCNCCCCCCO
InChIInChI=1S/C17H37N3O3/c1-17(2,3)23-16(22)8-10-19-12-14-20-13-11-18-9-6-4-5-7-15-21/h18-21H,4-15H2,1-3H3
InChIKeyARSPWEPKJPWRIG-UHFFFAOYSA-N
XLogP1.04
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(4-hydroxybutylamino)propanoate
CID 106842831
tert-butyl 4-(5-hydroxypentylamino)butanoate
CID 176899460
tert-butyl 3-(3-hydroxypropylamino)propanoate
CID 18940757
tert-butyl 3-[(5-amino-5-oxopentyl)amino]propanoate
CID 106238269
tert-butyl 3-(7-methyloctylamino)propanoate
CID 114004290
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl 3-(4-methylsulfanylbutylamino)propanoate
CID 103264069
tert-butyl 14-(2-chloroethylamino)tetradecanoate
CID 178028666
tert-butyl 3-(propylamino)propanoate;ethane
CID 143325364
tert-butyl 4-(propylamino)butanoate
CID 22329227
tert-butyl 3-(3-triethoxysilylpropylamino)propanoate
CID 22345864
tert-butyl 14-(3-aminopropylamino)-5-oxotetradecanoate
CID 58260359

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-(6-hydroxyhexylamino)ethylamino]ethylamino]propanoate?
The IUPAC name of tert-butyl 3-[2-[2-(6-hydroxyhexylamino)ethylamino]ethylamino]propanoate (CID 87946722) is tert-butyl 3-[2-[2-(6-hydroxyhexylamino)ethylamino]ethylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[2-(6-hydroxyhexylamino)ethylamino]ethylamino]propanoate?
The canonical SMILES for tert-butyl 3-[2-[2-(6-hydroxyhexylamino)ethylamino]ethylamino]propanoate is CC(C)(C)OC(=O)CCNCCNCCNCCCCCCO.
What is the InChIKey of tert-butyl 3-[2-[2-(6-hydroxyhexylamino)ethylamino]ethylamino]propanoate?
The InChIKey is ARSPWEPKJPWRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N3O3/c1-17(2,3)23-16(22)8-10-19-12-14-20-13-11-18-9-6-4-5-7-15-21/h18-21H,4-15H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[2-(6-hydroxyhexylamino)ethylamino]ethylamino]propanoate?
tert-butyl 3-[2-[2-(6-hydroxyhexylamino)ethylamino]ethylamino]propanoate has a molecular weight of 331.50 g/mol, XLogP of 1.04, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-(6-hydroxyhexylamino)ethylamino]ethylamino]propanoate is sourced from PubChem (CID 87946722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).