tert-butyl 3-[2-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethoxy]ethoxy]propanoate

C22H34N2O7 — CID 169158651

IUPACtert-butyl 3-[2-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethoxy]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCOCCNC(=O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C22H34N2O7/c1-22(2,3)31-20(26)10-13-28-15-16-29-14-12-23-19(25)9-11-24-21(27)30-17-18-7-5-4-6-8-18/h4-8H,9-17H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyNOWABDKAZCNLPL-UHFFFAOYSA-N
MW438.52 g/mol
LogP2.18
Rot. Bonds14

About tert-butyl 3-[2-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethoxy]ethoxy]propanoate (PubChem CID 169158651) has the molecular formula C22H34N2O7 and a molecular weight of 438.52 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethoxy]ethoxy]propanoate
PubChem CID169158651
Molecular FormulaC22H34N2O7
Molecular Weight438.52 g/mol
Exact Mass438.24
IUPAC Nametert-butyl 3-[2-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethoxy]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCOCCNC(=O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C22H34N2O7/c1-22(2,3)31-20(26)10-13-28-15-16-29-14-12-23-19(25)9-11-24-21(27)30-17-18-7-5-4-6-8-18/h4-8H,9-17H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyNOWABDKAZCNLPL-UHFFFAOYSA-N
XLogP2.18
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132103
tert-butyl 2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetate
CID 11325667
tert-butyl 3-[2-[2-[2-[2-[[6-(phenylmethoxycarbonylamino)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 171762661
tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoate
CID 66510771
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
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
benzyl (2S)-3-methyl-2-[[(2R)-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 178180177
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
benzyl N-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170898622
benzyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]benzoate
CID 135345431
tert-butyl 3-[2-[2-[2-[(5S)-4-oxo-5,9-bis(phenylmethoxycarbonylamino)nonoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 158029388
benzyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162341693

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethoxy]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethoxy]ethoxy]propanoate (CID 169158651) is tert-butyl 3-[2-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethoxy]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethoxy]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethoxy]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCOCCNC(=O)CCNC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 3-[2-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethoxy]ethoxy]propanoate?
The InChIKey is NOWABDKAZCNLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O7/c1-22(2,3)31-20(26)10-13-28-15-16-29-14-12-23-19(25)9-11-24-21(27)30-17-18-7-5-4-6-8-18/h4-8H,9-17H2,1-3H3,(H,23,25)(H,24,27).
What are the key properties of tert-butyl 3-[2-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethoxy]ethoxy]propanoate?
tert-butyl 3-[2-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethoxy]ethoxy]propanoate has a molecular weight of 438.52 g/mol, XLogP of 2.18, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 169158651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).