ethyl 2-amino-4,4-difluoro-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate

C47H51F2NO8 — CID 57410712

IUPACethyl 2-amino-4,4-difluoro-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
SMILESCCOC(=O)C(N)CC(F)(F)[C@]1(OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C47H51F2NO8/c1-2-53-45(51)40(50)28-46(48,49)47(57-33-39-26-16-7-17-27-39)44(56-32-38-24-14-6-15-25-38)43(55-31-37-22-12-5-13-23-37)42(54-30-36-20-10-4-11-21-36)41(58-47)34-52-29-35-18-8-3-9-19-35/h3-27,40-44H,2,28-34,50H2,1H3/t40?,41-,42+,43+,44-,47-/m1/s1
InChIKeyUMYLPZFXSJANQH-UPLCWWNKSA-N
MW795.92 g/mol
LogP8.19
Rot. Bonds21

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

ethyl 2-amino-4,4-difluoro-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate (PubChem CID 57410712) has the molecular formula C47H51F2NO8 and a molecular weight of 795.92 g/mol. Its IUPAC name is ethyl 2-amino-4,4-difluoro-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-amino-4,4-difluoro-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
PubChem CID57410712
Molecular FormulaC47H51F2NO8
Molecular Weight795.92 g/mol
Exact Mass795.36
IUPAC Nameethyl 2-amino-4,4-difluoro-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
SMILESCCOC(=O)C(N)CC(F)(F)[C@]1(OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C47H51F2NO8/c1-2-53-45(51)40(50)28-46(48,49)47(57-33-39-26-16-7-17-27-39)44(56-32-38-24-14-6-15-25-38)43(55-31-37-22-12-5-13-23-37)42(54-30-36-20-10-4-11-21-36)41(58-47)34-52-29-35-18-8-3-9-19-35/h3-27,40-44H,2,28-34,50H2,1H3/t40?,41-,42+,43+,44-,47-/m1/s1
InChIKeyUMYLPZFXSJANQH-UPLCWWNKSA-N
XLogP8.19
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.92
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-amino-4,4-difluoro-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4,4-difluoro-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate?
The IUPAC name of ethyl 2-amino-4,4-difluoro-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate (CID 57410712) is ethyl 2-amino-4,4-difluoro-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate.
What is the SMILES notation for ethyl 2-amino-4,4-difluoro-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate?
The canonical SMILES for ethyl 2-amino-4,4-difluoro-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate is CCOC(=O)C(N)CC(F)(F)[C@]1(OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of ethyl 2-amino-4,4-difluoro-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate?
The InChIKey is UMYLPZFXSJANQH-UPLCWWNKSA-N. The full InChI is InChI=1S/C47H51F2NO8/c1-2-53-45(51)40(50)28-46(48,49)47(57-33-39-26-16-7-17-27-39)44(56-32-38-24-14-6-15-25-38)43(55-31-37-22-12-5-13-23-37)42(54-30-36-20-10-4-11-21-36)41(58-47)34-52-29-35-18-8-3-9-19-35/h3-27,40-44H,2,28-34,50H2,1H3/t40?,41-,42+,43+,44-,47-/m1/s1.
What are the key properties of ethyl 2-amino-4,4-difluoro-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate?
ethyl 2-amino-4,4-difluoro-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate has a molecular weight of 795.92 g/mol, XLogP of 8.19, 21 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-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate is sourced from PubChem (CID 57410712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).