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

C39H45NO7 — CID 134864056

IUPACethyl (3S)-3-amino-3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate
SMILESCCOC(=O)C[C@H](N)[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C39H45NO7/c1-2-43-35(41)23-33(40)36-38(45-26-31-19-11-5-12-20-31)39(46-27-32-21-13-6-14-22-32)37(44-25-30-17-9-4-10-18-30)34(47-36)28-42-24-29-15-7-3-8-16-29/h3-22,33-34,36-39H,2,23-28,40H2,1H3/t33-,34+,36+,37-,38-,39-/m0/s1
InChIKeyHGDVYJWLEZECMC-IFIGLPRISA-N
MW639.79 g/mol
LogP6.01
Rot. Bonds17

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

ethyl (3S)-3-amino-3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate (PubChem CID 134864056) has the molecular formula C39H45NO7 and a molecular weight of 639.79 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate
PubChem CID134864056
Molecular FormulaC39H45NO7
Molecular Weight639.79 g/mol
Exact Mass639.32
IUPAC Nameethyl (3S)-3-amino-3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate
SMILESCCOC(=O)C[C@H](N)[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C39H45NO7/c1-2-43-35(41)23-33(40)36-38(45-26-31-19-11-5-12-20-31)39(46-27-32-21-13-6-14-22-32)37(44-25-30-17-9-4-10-18-30)34(47-36)28-42-24-29-15-7-3-8-16-29/h3-22,33-34,36-39H,2,23-28,40H2,1H3/t33-,34+,36+,37-,38-,39-/m0/s1
InChIKeyHGDVYJWLEZECMC-IFIGLPRISA-N
XLogP6.01
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.79
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate?
The IUPAC name of ethyl (3S)-3-amino-3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate (CID 134864056) is ethyl (3S)-3-amino-3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate is CCOC(=O)C[C@H](N)[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of ethyl (3S)-3-amino-3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate?
The InChIKey is HGDVYJWLEZECMC-IFIGLPRISA-N. The full InChI is InChI=1S/C39H45NO7/c1-2-43-35(41)23-33(40)36-38(45-26-31-19-11-5-12-20-31)39(46-27-32-21-13-6-14-22-32)37(44-25-30-17-9-4-10-18-30)34(47-36)28-42-24-29-15-7-3-8-16-29/h3-22,33-34,36-39H,2,23-28,40H2,1H3/t33-,34+,36+,37-,38-,39-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate?
ethyl (3S)-3-amino-3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate has a molecular weight of 639.79 g/mol, XLogP of 6.01, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate is sourced from PubChem (CID 134864056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).