3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl 2-[(2-ethoxyphenoxy)methyl]oxane-4-carboxylate

C24H35NO9 — CID 167192304

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl 2-[(2-ethoxyphenoxy)methyl]oxane-4-carboxylate
SMILESCCOc1ccccc1OCC1CC(C(=O)OCOC(=O)CCNC(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C24H35NO9/c1-5-29-19-8-6-7-9-20(19)31-15-18-14-17(11-13-30-18)22(27)33-16-32-21(26)10-12-25-23(28)34-24(2,3)4/h6-9,17-18H,5,10-16H2,1-4H3,(H,25,28)
InChIKeyYNPGGYSASZKPJN-UHFFFAOYSA-N
MW481.54 g/mol
LogP3.22
Rot. Bonds11

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl 2-[(2-ethoxyphenoxy)methyl]oxane-4-carboxylate

3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl 2-[(2-ethoxyphenoxy)methyl]oxane-4-carboxylate (PubChem CID 167192304) has the molecular formula C24H35NO9 and a molecular weight of 481.54 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl 2-[(2-ethoxyphenoxy)methyl]oxane-4-carboxylate.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl 2-[(2-ethoxyphenoxy)methyl]oxane-4-carboxylate
PubChem CID167192304
Molecular FormulaC24H35NO9
Molecular Weight481.54 g/mol
Exact Mass481.23
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl 2-[(2-ethoxyphenoxy)methyl]oxane-4-carboxylate
SMILESCCOc1ccccc1OCC1CC(C(=O)OCOC(=O)CCNC(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C24H35NO9/c1-5-29-19-8-6-7-9-20(19)31-15-18-14-17(11-13-30-18)22(27)33-16-32-21(26)10-12-25-23(28)34-24(2,3)4/h6-9,17-18H,5,10-16H2,1-4H3,(H,25,28)
InChIKeyYNPGGYSASZKPJN-UHFFFAOYSA-N
XLogP3.22
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]ethyl 2-[[2-(methoxymethyl)phenoxy]methyl]oxane-4-carboxylate
CID 167192220
[2-[[2-[[2-[(2-ethoxyphenoxy)methyl]oxane-4-carbonyl]oxymethoxy]-2-oxoethyl]-methylamino]acetyl]oxymethyl 2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate
CID 165136136
tert-butyl N-[3-[[1-[2-(2-ethoxyphenoxy)acetyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919622
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116
[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734310
[2-(2-methoxyanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734254
ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]propanoate
CID 18015696
tert-butyl N-[3-[2-(2-methoxyphenoxy)ethylamino]-3-oxopropyl]carbamate
CID 38455025
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 76528970
ethyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]cyclohexane-1-carboxylate
CID 107236708
tert-butyl carbamate;2-[(2-methoxyphenoxy)methyl]oxirane;molecular hydrogen
CID 157082570
2-(2-ethoxyanilino)-N-[2-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 54817509

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl 2-[(2-ethoxyphenoxy)methyl]oxane-4-carboxylate?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl 2-[(2-ethoxyphenoxy)methyl]oxane-4-carboxylate (CID 167192304) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl 2-[(2-ethoxyphenoxy)methyl]oxane-4-carboxylate.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl 2-[(2-ethoxyphenoxy)methyl]oxane-4-carboxylate?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl 2-[(2-ethoxyphenoxy)methyl]oxane-4-carboxylate is CCOc1ccccc1OCC1CC(C(=O)OCOC(=O)CCNC(=O)OC(C)(C)C)CCO1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl 2-[(2-ethoxyphenoxy)methyl]oxane-4-carboxylate?
The InChIKey is YNPGGYSASZKPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO9/c1-5-29-19-8-6-7-9-20(19)31-15-18-14-17(11-13-30-18)22(27)33-16-32-21(26)10-12-25-23(28)34-24(2,3)4/h6-9,17-18H,5,10-16H2,1-4H3,(H,25,28).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl 2-[(2-ethoxyphenoxy)methyl]oxane-4-carboxylate?
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl 2-[(2-ethoxyphenoxy)methyl]oxane-4-carboxylate has a molecular weight of 481.54 g/mol, XLogP of 3.22, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl 2-[(2-ethoxyphenoxy)methyl]oxane-4-carboxylate is sourced from PubChem (CID 167192304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).