4,4-difluoro-4-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid

C39H41F2NO9 — CID 57410838

IUPAC4,4-difluoro-4-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESO=C(NC(CC(F)(F)[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O)C(=O)O)OCc1ccccc1
InChIInChI=1S/C39H41F2NO9/c40-39(41,21-31(37(44)45)42-38(46)50-25-30-19-11-4-12-20-30)36-33(43)35(49-24-29-17-9-3-10-18-29)34(48-23-28-15-7-2-8-16-28)32(51-36)26-47-22-27-13-5-1-6-14-27/h1-20,31-36,43H,21-26H2,(H,42,46)(H,44,45)/t31?,32-,33-,34+,35-,36+/m1/s1
InChIKeyKRVNKBKNYJJGQW-FJUAQIJTSA-N
MW705.75 g/mol
LogP5.91
Rot. Bonds17

About 4,4-difluoro-4-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid

4,4-difluoro-4-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 57410838) has the molecular formula C39H41F2NO9 and a molecular weight of 705.75 g/mol. Its IUPAC name is 4,4-difluoro-4-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4,4-difluoro-4-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID57410838
Molecular FormulaC39H41F2NO9
Molecular Weight705.75 g/mol
Exact Mass705.27
IUPAC Name4,4-difluoro-4-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESO=C(NC(CC(F)(F)[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O)C(=O)O)OCc1ccccc1
InChIInChI=1S/C39H41F2NO9/c40-39(41,21-31(37(44)45)42-38(46)50-25-30-19-11-4-12-20-30)36-33(43)35(49-24-29-17-9-3-10-18-29)34(48-23-28-15-7-2-8-16-28)32(51-36)26-47-22-27-13-5-1-6-14-27/h1-20,31-36,43H,21-26H2,(H,42,46)(H,44,45)/t31?,32-,33-,34+,35-,36+/m1/s1
InChIKeyKRVNKBKNYJJGQW-FJUAQIJTSA-N
XLogP5.91
TPSA132.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.75
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4,4-difluoro-4-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid with MolForge

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Related Compounds

(2S)-4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 57410589
ethyl 4,4-difluoro-2-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
CID 57410113
ethyl 2,2-difluoro-2-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 102089168
(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 10950430
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 123970736
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid
CID 10604949
S-phenyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanethioate
CID 102327333
benzyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate
CID 15010876
(2S,3R,4R,5R,6R)-2-(2-hydroxypropan-2-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 101203720
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid
CID 11104600
lithium;4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;hydroxide
CID 157116241
benzyl N-[3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]carbamate
CID 11378127

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-4-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 4,4-difluoro-4-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid (CID 57410838) is 4,4-difluoro-4-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4,4-difluoro-4-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 4,4-difluoro-4-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid is O=C(NC(CC(F)(F)[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O)C(=O)O)OCc1ccccc1.
What is the InChIKey of 4,4-difluoro-4-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is KRVNKBKNYJJGQW-FJUAQIJTSA-N. The full InChI is InChI=1S/C39H41F2NO9/c40-39(41,21-31(37(44)45)42-38(46)50-25-30-19-11-4-12-20-30)36-33(43)35(49-24-29-17-9-3-10-18-29)34(48-23-28-15-7-2-8-16-28)32(51-36)26-47-22-27-13-5-1-6-14-27/h1-20,31-36,43H,21-26H2,(H,42,46)(H,44,45)/t31?,32-,33-,34+,35-,36+/m1/s1.
What are the key properties of 4,4-difluoro-4-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid?
4,4-difluoro-4-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 705.75 g/mol, XLogP of 5.91, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-4-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 57410838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).