4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluorobutanoic acid

C33H37F2NO7 — CID 123137681

IUPAC4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluorobutanoic acid
SMILESCC(=O)NC1C(OCc2ccccc2)C(OCc2ccccc2)C(COCc2ccccc2)OC1C(F)(F)CCC(=O)O
InChIInChI=1S/C33H37F2NO7/c1-23(37)36-29-31(42-21-26-15-9-4-10-16-26)30(41-20-25-13-7-3-8-14-25)27(22-40-19-24-11-5-2-6-12-24)43-32(29)33(34,35)18-17-28(38)39/h2-16,27,29-32H,17-22H2,1H3,(H,36,37)(H,38,39)
InChIKeyBEGLQXLAMWBICS-UHFFFAOYSA-N
MW597.66 g/mol
LogP5.15
Rot. Bonds15

About 4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluorobutanoic acid

4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluorobutanoic acid (PubChem CID 123137681) has the molecular formula C33H37F2NO7 and a molecular weight of 597.66 g/mol. Its IUPAC name is 4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluorobutanoic acid.

Molecular Properties

Compound Name4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluorobutanoic acid
PubChem CID123137681
Molecular FormulaC33H37F2NO7
Molecular Weight597.66 g/mol
Exact Mass597.25
IUPAC Name4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluorobutanoic acid
SMILESCC(=O)NC1C(OCc2ccccc2)C(OCc2ccccc2)C(COCc2ccccc2)OC1C(F)(F)CCC(=O)O
InChIInChI=1S/C33H37F2NO7/c1-23(37)36-29-31(42-21-26-15-9-4-10-16-26)30(41-20-25-13-7-3-8-14-25)27(22-40-19-24-11-5-2-6-12-24)43-32(29)33(34,35)18-17-28(38)39/h2-16,27,29-32H,17-22H2,1H3,(H,36,37)(H,38,39)
InChIKeyBEGLQXLAMWBICS-UHFFFAOYSA-N
XLogP5.15
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.66
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluorobutanoic acid with MolForge

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Related Compounds

N1,N6-Di[(1S)-2-phenyl-1-(methoxycarbonyl)propyl]-(2R,3R,4R,5R)-2,5-di(benzyloxy)-3,4-dihydroxyhexanediamide
CID 470104
alpha-D-Glucopyranose, 2-(acetylamino)-2-deoxy-6-O-(triphenylmethyl)-, 1,3,4-triacetate
CID 2817438
[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 11273307
[(2R,3S,4S,5R)-5-acetamido-3-acetoxy-4-[(2S,3R,4R,6S)-3,4-dibenzyloxy-6-methyl-tetrahydropyran-2-yl]oxy-6-hydroxy-tetrahydropyran-2-yl]methyl acetate
CID 511034
[(2R,3S,4S,5R)-5-acetamido-3-acetoxy-4-[(2S,3R,4R,5S,6S)-3,4-dibenzyloxy-5-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-6-hydroxy-tetrahydropyran-2-yl]methyl acetate
CID 511035
[(2R,3S,4S,5R)-5-acetamido-3-acetoxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-3,4,5-tribenzyloxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl acetate
CID 511036
N-[2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 313289
methyl (3S,4R,5S,6R)-5-acetamido-2-fluoro-4-phenylmethoxy-3-phenylselanyl-6-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]oxane-2-carboxylate
CID 13963372
N-[5-fluoro-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 14017623
N-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide
CID 91321792
2,2,2-trifluoro-N-[1-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]prop-2-enyl]acetamide
CID 134831714
ethyl (3R)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate
CID 134864059

Frequently Asked Questions

What is the IUPAC name of 4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluorobutanoic acid?
The IUPAC name of 4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluorobutanoic acid (CID 123137681) is 4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluorobutanoic acid.
What is the SMILES notation for 4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluorobutanoic acid?
The canonical SMILES for 4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluorobutanoic acid is CC(=O)NC1C(OCc2ccccc2)C(OCc2ccccc2)C(COCc2ccccc2)OC1C(F)(F)CCC(=O)O.
What is the InChIKey of 4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluorobutanoic acid?
The InChIKey is BEGLQXLAMWBICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F2NO7/c1-23(37)36-29-31(42-21-26-15-9-4-10-16-26)30(41-20-25-13-7-3-8-14-25)27(22-40-19-24-11-5-2-6-12-24)43-32(29)33(34,35)18-17-28(38)39/h2-16,27,29-32H,17-22H2,1H3,(H,36,37)(H,38,39).
What are the key properties of 4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluorobutanoic acid?
4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluorobutanoic acid has a molecular weight of 597.66 g/mol, XLogP of 5.15, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluorobutanoic acid is sourced from PubChem (CID 123137681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).