methyl 2-acetamido-3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate

C40H45NO8 — CID 135018309

IUPACmethyl 2-acetamido-3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate
SMILESCOC(=O)C(C[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(C)=O
InChIInChI=1S/C40H45NO8/c1-29(42)41-34(40(43)44-2)23-35-37(46-25-31-17-9-4-10-18-31)39(48-27-33-21-13-6-14-22-33)38(47-26-32-19-11-5-12-20-32)36(49-35)28-45-24-30-15-7-3-8-16-30/h3-22,34-39H,23-28H2,1-2H3,(H,41,42)/t34?,35-,36-,37+,38-,39-/m1/s1
InChIKeyJJEQBMNWCYYHAE-IPIFUQGESA-N
MW667.80 g/mol
LogP5.79
Rot. Bonds17

About methyl 2-acetamido-3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate

methyl 2-acetamido-3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate (PubChem CID 135018309) has the molecular formula C40H45NO8 and a molecular weight of 667.80 g/mol. Its IUPAC name is methyl 2-acetamido-3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate
PubChem CID135018309
Molecular FormulaC40H45NO8
Molecular Weight667.80 g/mol
Exact Mass667.31
IUPAC Namemethyl 2-acetamido-3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate
SMILESCOC(=O)C(C[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(C)=O
InChIInChI=1S/C40H45NO8/c1-29(42)41-34(40(43)44-2)23-35-37(46-25-31-17-9-4-10-18-31)39(48-27-33-21-13-6-14-22-33)38(47-26-32-19-11-5-12-20-32)36(49-35)28-45-24-30-15-7-3-8-16-30/h3-22,34-39H,23-28H2,1-2H3,(H,41,42)/t34?,35-,36-,37+,38-,39-/m1/s1
InChIKeyJJEQBMNWCYYHAE-IPIFUQGESA-N
XLogP5.79
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.80
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate?
The IUPAC name of methyl 2-acetamido-3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate (CID 135018309) is methyl 2-acetamido-3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate.
What is the SMILES notation for methyl 2-acetamido-3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate?
The canonical SMILES for methyl 2-acetamido-3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate is COC(=O)C(C[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate?
The InChIKey is JJEQBMNWCYYHAE-IPIFUQGESA-N. The full InChI is InChI=1S/C40H45NO8/c1-29(42)41-34(40(43)44-2)23-35-37(46-25-31-17-9-4-10-18-31)39(48-27-33-21-13-6-14-22-33)38(47-26-32-19-11-5-12-20-32)36(49-35)28-45-24-30-15-7-3-8-16-30/h3-22,34-39H,23-28H2,1-2H3,(H,41,42)/t34?,35-,36-,37+,38-,39-/m1/s1.
What are the key properties of methyl 2-acetamido-3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate?
methyl 2-acetamido-3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate has a molecular weight of 667.80 g/mol, XLogP of 5.79, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate is sourced from PubChem (CID 135018309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).