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

C39H45NO7 — CID 134864057

IUPACethyl (3R)-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+/m1/s1
InChIKeyHGDVYJWLEZECMC-CLZIEALISA-N
MW639.79 g/mol
LogP6.01
Rot. Bonds17

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

ethyl (3R)-3-amino-3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate (PubChem CID 134864057) has the molecular formula C39H45NO7 and a molecular weight of 639.79 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate
PubChem CID134864057
Molecular FormulaC39H45NO7
Molecular Weight639.79 g/mol
Exact Mass639.32
IUPAC Nameethyl (3R)-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+/m1/s1
InChIKeyHGDVYJWLEZECMC-CLZIEALISA-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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Related Compounds

(2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid
CID 10963393
(6-Amino-3,4,5-tribenzoyloxyoxan-2-yl)methyl benzoate
CID 14757281
ethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-amino-4,4-difluorobutanoate
CID 57411082
benzyl 2-[[6-[[2-fluoro-2-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-methylhexanoyl]amino]propanoate
CID 58018259
(2R,3R,4R,5S,6R)-3-(fluoroamino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 59036404
(2R,6R)-3-(fluoroamino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 59949846
(6R)-3-(fluoroamino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 59949852
Ethyl 2-amino-4,4-difluoro-4-[3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
CID 76526799
Ethyl 4-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-amino-4,4-difluorobutanoate
CID 76527065
N-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]hexacosanamide
CID 87208191
ethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate
CID 89671693
ethyl (2S)-2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate
CID 89671694

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate?
The IUPAC name of ethyl (3R)-3-amino-3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate (CID 134864057) is ethyl (3R)-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 (3R)-3-amino-3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate?
The canonical SMILES for ethyl (3R)-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 (3R)-3-amino-3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate?
The InChIKey is HGDVYJWLEZECMC-CLZIEALISA-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+/m1/s1.
What are the key properties of ethyl (3R)-3-amino-3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate?
ethyl (3R)-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 (3R)-3-amino-3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate is sourced from PubChem (CID 134864057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).