1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]ethyl 2-[[2-(methoxymethyl)phenoxy]methyl]oxane-4-carboxylate

C25H37NO9 — CID 167192220

IUPAC1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]ethyl 2-[[2-(methoxymethyl)phenoxy]methyl]oxane-4-carboxylate
SMILESCOCc1ccccc1OCC1CC(C(=O)OC(C)OC(=O)CCNC(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C25H37NO9/c1-17(33-22(27)10-12-26-24(29)35-25(2,3)4)34-23(28)18-11-13-31-20(14-18)16-32-21-9-7-6-8-19(21)15-30-5/h6-9,17-18,20H,10-16H2,1-5H3,(H,26,29)
InChIKeyCLUXKIZSZJOZPU-UHFFFAOYSA-N
MW495.57 g/mol
LogP3.35
Rot. Bonds11

About 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]ethyl 2-[[2-(methoxymethyl)phenoxy]methyl]oxane-4-carboxylate

1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]ethyl 2-[[2-(methoxymethyl)phenoxy]methyl]oxane-4-carboxylate (PubChem CID 167192220) has the molecular formula C25H37NO9 and a molecular weight of 495.57 g/mol. Its IUPAC name is 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]ethyl 2-[[2-(methoxymethyl)phenoxy]methyl]oxane-4-carboxylate.

Molecular Properties

Compound Name1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]ethyl 2-[[2-(methoxymethyl)phenoxy]methyl]oxane-4-carboxylate
PubChem CID167192220
Molecular FormulaC25H37NO9
Molecular Weight495.57 g/mol
Exact Mass495.25
IUPAC Name1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]ethyl 2-[[2-(methoxymethyl)phenoxy]methyl]oxane-4-carboxylate
SMILESCOCc1ccccc1OCC1CC(C(=O)OC(C)OC(=O)CCNC(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C25H37NO9/c1-17(33-22(27)10-12-26-24(29)35-25(2,3)4)34-23(28)18-11-13-31-20(14-18)16-32-21-9-7-6-8-19(21)15-30-5/h6-9,17-18,20H,10-16H2,1-5H3,(H,26,29)
InChIKeyCLUXKIZSZJOZPU-UHFFFAOYSA-N
XLogP3.35
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 53.35
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]ethyl 2-[[2-(methoxymethyl)phenoxy]methyl]oxane-4-carboxylate?
The IUPAC name of 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]ethyl 2-[[2-(methoxymethyl)phenoxy]methyl]oxane-4-carboxylate (CID 167192220) is 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]ethyl 2-[[2-(methoxymethyl)phenoxy]methyl]oxane-4-carboxylate.
What is the SMILES notation for 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]ethyl 2-[[2-(methoxymethyl)phenoxy]methyl]oxane-4-carboxylate?
The canonical SMILES for 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]ethyl 2-[[2-(methoxymethyl)phenoxy]methyl]oxane-4-carboxylate is COCc1ccccc1OCC1CC(C(=O)OC(C)OC(=O)CCNC(=O)OC(C)(C)C)CCO1.
What is the InChIKey of 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]ethyl 2-[[2-(methoxymethyl)phenoxy]methyl]oxane-4-carboxylate?
The InChIKey is CLUXKIZSZJOZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO9/c1-17(33-22(27)10-12-26-24(29)35-25(2,3)4)34-23(28)18-11-13-31-20(14-18)16-32-21-9-7-6-8-19(21)15-30-5/h6-9,17-18,20H,10-16H2,1-5H3,(H,26,29).
What are the key properties of 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]ethyl 2-[[2-(methoxymethyl)phenoxy]methyl]oxane-4-carboxylate?
1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]ethyl 2-[[2-(methoxymethyl)phenoxy]methyl]oxane-4-carboxylate has a molecular weight of 495.57 g/mol, XLogP of 3.35, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]ethyl 2-[[2-(methoxymethyl)phenoxy]methyl]oxane-4-carboxylate is sourced from PubChem (CID 167192220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).