(2R)-2-(methylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropanoic acid

C38H43NO7S — CID 59978820

IUPAC(2R)-2-(methylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropanoic acid
SMILESCN[C@@H](CSC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)C(=O)O
InChIInChI=1S/C38H43NO7S/c1-39-32(37(40)41)27-47-38-36(45-25-31-20-12-5-13-21-31)35(44-24-30-18-10-4-11-19-30)34(43-23-29-16-8-3-9-17-29)33(46-38)26-42-22-28-14-6-2-7-15-28/h2-21,32-36,38-39H,22-27H2,1H3,(H,40,41)/t32-,33?,34?,35?,36?,38?/m0/s1
InChIKeyZPNMNPJUAJDEQB-GESLEBKMSA-N
MW657.83 g/mol
LogP6.09
Rot. Bonds18

About (2R)-2-(methylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropanoic acid

(2R)-2-(methylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropanoic acid (PubChem CID 59978820) has the molecular formula C38H43NO7S and a molecular weight of 657.83 g/mol. Its IUPAC name is (2R)-2-(methylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(methylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropanoic acid
PubChem CID59978820
Molecular FormulaC38H43NO7S
Molecular Weight657.83 g/mol
Exact Mass657.28
IUPAC Name(2R)-2-(methylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropanoic acid
SMILESCN[C@@H](CSC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)C(=O)O
InChIInChI=1S/C38H43NO7S/c1-39-32(37(40)41)27-47-38-36(45-25-31-20-12-5-13-21-31)35(44-24-30-18-10-4-11-19-30)34(43-23-29-16-8-3-9-17-29)33(46-38)26-42-22-28-14-6-2-7-15-28/h2-21,32-36,38-39H,22-27H2,1H3,(H,40,41)/t32-,33?,34?,35?,36?,38?/m0/s1
InChIKeyZPNMNPJUAJDEQB-GESLEBKMSA-N
XLogP6.09
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.83
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11050171
(2S,3R,4R,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 67062933
(2S,3S,4R,5R)-2-ethylsulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 11145046
(2S,3R,4S,5R,6R)-2-[(2S)-2-ethoxy-2-phenylethyl]sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10556692
(2S,3R,4S,5R,6R)-2-(ethoxymethylsulfanyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10675294
[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanyloxan-3-yl] acetate
CID 54577279
3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropan-1-ol
CID 11146511
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone
CID 164669346
(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane
CID 122376699
2-[(2R,3R,4R,5R,6R)-4-acetyloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 11226405

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(methylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-(methylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropanoic acid (CID 59978820) is (2R)-2-(methylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-(methylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-(methylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropanoic acid is CN[C@@H](CSC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-(methylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropanoic acid?
The InChIKey is ZPNMNPJUAJDEQB-GESLEBKMSA-N. The full InChI is InChI=1S/C38H43NO7S/c1-39-32(37(40)41)27-47-38-36(45-25-31-20-12-5-13-21-31)35(44-24-30-18-10-4-11-19-30)34(43-23-29-16-8-3-9-17-29)33(46-38)26-42-22-28-14-6-2-7-15-28/h2-21,32-36,38-39H,22-27H2,1H3,(H,40,41)/t32-,33?,34?,35?,36?,38?/m0/s1.
What are the key properties of (2R)-2-(methylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropanoic acid?
(2R)-2-(methylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropanoic acid has a molecular weight of 657.83 g/mol, XLogP of 6.09, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(methylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 59978820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).