benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate

C21H33NO7 — CID 123132103

IUPACbenzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)NCCOCCOCCOCCC(=O)OCc1ccccc1
InChIInChI=1S/C21H33NO7/c1-21(2,3)29-20(24)22-10-12-26-14-16-27-15-13-25-11-9-19(23)28-17-18-7-5-4-6-8-18/h4-8H,9-17H2,1-3H3,(H,22,24)
InChIKeyOFMYFALEFXJINF-UHFFFAOYSA-N
MW411.50 g/mol
LogP2.69
Rot. Bonds14

About benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate

benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 123132103) has the molecular formula C21H33NO7 and a molecular weight of 411.50 g/mol. Its IUPAC name is benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Namebenzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID123132103
Molecular FormulaC21H33NO7
Molecular Weight411.50 g/mol
Exact Mass411.23
IUPAC Namebenzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)NCCOCCOCCOCCC(=O)OCc1ccccc1
InChIInChI=1S/C21H33NO7/c1-21(2,3)29-20(24)22-10-12-26-14-16-27-15-13-25-11-9-19(23)28-17-18-7-5-4-6-8-18/h4-8H,9-17H2,1-3H3,(H,22,24)
InChIKeyOFMYFALEFXJINF-UHFFFAOYSA-N
XLogP2.69
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
tert-butyl 3-[2-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethoxy]ethoxy]propanoate
CID 169158651
tert-butyl 2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetate
CID 11325667
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate
CID 169156870
benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 175453126
tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl N-(2-phenylmethoxyethyl)carbamate
CID 160954727
benzyl N-[2-fluoro-3-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]butyl]carbamate
CID 138695393
benzyl N-[2-[2-[2-[bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 10941903
benzyl N-[2-[2-[2-[2-[2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563874
benzyl 5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate
CID 59367172
tert-butyl 3-[2-[2-[2-[2-[[6-(phenylmethoxycarbonylamino)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 171762661
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate (CID 123132103) is benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate is CC(C)(C)OC(=O)NCCOCCOCCOCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is OFMYFALEFXJINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO7/c1-21(2,3)29-20(24)22-10-12-26-14-16-27-15-13-25-11-9-19(23)28-17-18-7-5-4-6-8-18/h4-8H,9-17H2,1-3H3,(H,22,24).
What are the key properties of benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate?
benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 411.50 g/mol, XLogP of 2.69, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 123132103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).