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

C21H28F3NO9 — CID 134864059

IUPACethyl (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
SMILESCCOC(=O)C[C@@H](NC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H28F3NO9/c1-3-33-14(27)9-12(18-17(30)16(29)15(28)13(10-26)34-18)25-19(31)20(32-2,21(22,23)24)11-7-5-4-6-8-11/h4-8,12-13,15-18,26,28-30H,3,9-10H2,1-2H3,(H,25,31)/t12-,13-,15+,16+,17-,18-,20-/m1/s1
InChIKeyMWKLNSDXIFGFLL-OIDFPDJLSA-N
MW495.45 g/mol
LogP-0.63
Rot. Bonds9

About 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

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 (PubChem CID 134864059) has the molecular formula C21H28F3NO9 and a molecular weight of 495.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID134864059
Molecular FormulaC21H28F3NO9
Molecular Weight495.45 g/mol
Exact Mass495.17
IUPAC Nameethyl (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
SMILESCCOC(=O)C[C@@H](NC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H28F3NO9/c1-3-33-14(27)9-12(18-17(30)16(29)15(28)13(10-26)34-18)25-19(31)20(32-2,21(22,23)24)11-7-5-4-6-8-11/h4-8,12-13,15-18,26,28-30H,3,9-10H2,1-2H3,(H,25,31)/t12-,13-,15+,16+,17-,18-,20-/m1/s1
InChIKeyMWKLNSDXIFGFLL-OIDFPDJLSA-N
XLogP-0.63
TPSA154.78 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 5-0.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

(2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(4-fluorophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid
CID 53317392
5-acetamido-4-hydroxy-2-[5-oxo-5-[2-(phenylmethoxycarbonylamino)ethylamino]pentoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 44336502
sodium (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylmethoxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 44437562
sodium (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylmethoxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 44437564
sodium (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxane-2-carboxylate
CID 44437566
sodium (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-(butanoylamino)-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxane-2-carboxylate
CID 44437576
sodium (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-(hexanoylamino)-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxane-2-carboxylate
CID 44437578
sodium (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-(decanoylamino)-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxane-2-carboxylate
CID 44437580
sodium (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-hydroxy-2-phenylmethoxyoxane-2-carboxylate
CID 44437582
sodium (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[(4-phenylphenyl)methoxy]-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 44437908
sodium (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[(3-phenylphenyl)methoxy]-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 44437929
(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-(3-phenylpropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 53309444

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C[C@@H](NC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 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?
The InChIKey is MWKLNSDXIFGFLL-OIDFPDJLSA-N. The full InChI is InChI=1S/C21H28F3NO9/c1-3-33-14(27)9-12(18-17(30)16(29)15(28)13(10-26)34-18)25-19(31)20(32-2,21(22,23)24)11-7-5-4-6-8-11/h4-8,12-13,15-18,26,28-30H,3,9-10H2,1-2H3,(H,25,31)/t12-,13-,15+,16+,17-,18-,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 495.45 g/mol, XLogP of -0.63, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134864059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).