tert-butyl 3-[2-[2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C27H45NO8 — CID 172946115

IUPACtert-butyl 3-[2-[2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCOCCOCCOCCN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H45NO8/c1-26(2,3)35-24(29)12-14-31-16-18-33-20-21-34-19-17-32-15-13-28(25(30)36-27(4,5)6)22-23-10-8-7-9-11-23/h7-11H,12-22H2,1-6H3
InChIKeyXEPILPZBTPZHCO-UHFFFAOYSA-N
MW511.66 g/mol
LogP4.22
Rot. Bonds17

About tert-butyl 3-[2-[2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 172946115) has the molecular formula C27H45NO8 and a molecular weight of 511.66 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID172946115
Molecular FormulaC27H45NO8
Molecular Weight511.66 g/mol
Exact Mass511.31
IUPAC Nametert-butyl 3-[2-[2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCOCCOCCOCCN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H45NO8/c1-26(2,3)35-24(29)12-14-31-16-18-33-20-21-34-19-17-32-15-13-28(25(30)36-27(4,5)6)22-23-10-8-7-9-11-23/h7-11H,12-22H2,1-6H3
InChIKeyXEPILPZBTPZHCO-UHFFFAOYSA-N
XLogP4.22
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.66
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-[2-[benzyl-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoate
CID 171748821
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate
CID 140972219
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-benzyl-N-(3-oxo-4-propoxybutyl)carbamate
CID 165465583
tert-butyl N-benzyl-N-(4-methoxy-3-oxobutyl)carbamate
CID 165471508
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[benzyl(methyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175886823
tert-butyl N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[(3-phenylmethoxyphenyl)methyl]carbamate
CID 177239913
tert-butyl N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[(3-phenylmethoxyphenyl)methyl]carbamate
CID 168818010
tert-butyl N-benzyl-N-(4-methyl-3-oxopent-4-enyl)carbamate
CID 165471507
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 172946115) is tert-butyl 3-[2-[2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCOCCOCCOCCN(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[2-[2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is XEPILPZBTPZHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO8/c1-26(2,3)35-24(29)12-14-31-16-18-33-20-21-34-19-17-32-15-13-28(25(30)36-27(4,5)6)22-23-10-8-7-9-11-23/h7-11H,12-22H2,1-6H3.
What are the key properties of tert-butyl 3-[2-[2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
tert-butyl 3-[2-[2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 511.66 g/mol, XLogP of 4.22, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 172946115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).