ethyl 2-amino-4,4-difluoro-4-[3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate

C35H43F2NO8 — CID 76526799

IUPACethyl 2-amino-4,4-difluoro-4-[3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
SMILESCCOC(=O)C(N)CC(F)(F)C1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCOC
InChIInChI=1S/C35H43F2NO8/c1-3-42-34(39)28(38)19-35(36,37)33-32(45-24-40-2)31(44-22-27-17-11-6-12-18-27)30(43-21-26-15-9-5-10-16-26)29(46-33)23-41-20-25-13-7-4-8-14-25/h4-18,28-33H,3,19-24,38H2,1-2H3
InChIKeyYBZWIIRRSSSUGT-UHFFFAOYSA-N
MW643.72 g/mol
LogP5.05
Rot. Bonds18

About ethyl 2-amino-4,4-difluoro-4-[3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate

ethyl 2-amino-4,4-difluoro-4-[3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate (PubChem CID 76526799) has the molecular formula C35H43F2NO8 and a molecular weight of 643.72 g/mol. Its IUPAC name is ethyl 2-amino-4,4-difluoro-4-[3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-amino-4,4-difluoro-4-[3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
PubChem CID76526799
Molecular FormulaC35H43F2NO8
Molecular Weight643.72 g/mol
Exact Mass643.30
IUPAC Nameethyl 2-amino-4,4-difluoro-4-[3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
SMILESCCOC(=O)C(N)CC(F)(F)C1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCOC
InChIInChI=1S/C35H43F2NO8/c1-3-42-34(39)28(38)19-35(36,37)33-32(45-24-40-2)31(44-22-27-17-11-6-12-18-27)30(43-21-26-15-9-5-10-16-26)29(46-33)23-41-20-25-13-7-4-8-14-25/h4-18,28-33H,3,19-24,38H2,1-2H3
InChIKeyYBZWIIRRSSSUGT-UHFFFAOYSA-N
XLogP5.05
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.72
LogP ≤ 55.05
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 ethyl 2-amino-4,4-difluoro-4-[3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate?
The IUPAC name of ethyl 2-amino-4,4-difluoro-4-[3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate (CID 76526799) is ethyl 2-amino-4,4-difluoro-4-[3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate.
What is the SMILES notation for ethyl 2-amino-4,4-difluoro-4-[3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate?
The canonical SMILES for ethyl 2-amino-4,4-difluoro-4-[3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate is CCOC(=O)C(N)CC(F)(F)C1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCOC.
What is the InChIKey of ethyl 2-amino-4,4-difluoro-4-[3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate?
The InChIKey is YBZWIIRRSSSUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F2NO8/c1-3-42-34(39)28(38)19-35(36,37)33-32(45-24-40-2)31(44-22-27-17-11-6-12-18-27)30(43-21-26-15-9-5-10-16-26)29(46-33)23-41-20-25-13-7-4-8-14-25/h4-18,28-33H,3,19-24,38H2,1-2H3.
What are the key properties of ethyl 2-amino-4,4-difluoro-4-[3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate?
ethyl 2-amino-4,4-difluoro-4-[3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate has a molecular weight of 643.72 g/mol, XLogP of 5.05, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4,4-difluoro-4-[3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate is sourced from PubChem (CID 76526799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).