tert-butyl 2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetate

C23H33F3N2O9 — CID 171558416

IUPACtert-butyl 2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetate
SMILESC[C@H]1O[C@H](C(=O)NCCOCCOCC(=O)OC(C)(C)C)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H33F3N2O9/c1-13-17(30)18(31)19(36-15-7-5-6-14(28-15)23(24,25)26)20(35-13)21(32)27-8-9-33-10-11-34-12-16(29)37-22(2,3)4/h5-7,13,17-20,30-31H,8-12H2,1-4H3,(H,27,32)/t13-,17+,18+,19-,20+/m1/s1
InChIKeyYQDHTDWVESALPM-KHSUIZDFSA-N
MW538.52 g/mol
LogP0.85
Rot. Bonds11

About tert-butyl 2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetate

tert-butyl 2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetate (PubChem CID 171558416) has the molecular formula C23H33F3N2O9 and a molecular weight of 538.52 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetate
PubChem CID171558416
Molecular FormulaC23H33F3N2O9
Molecular Weight538.52 g/mol
Exact Mass538.21
IUPAC Nametert-butyl 2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetate
SMILESC[C@H]1O[C@H](C(=O)NCCOCCOCC(=O)OC(C)(C)C)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H33F3N2O9/c1-13-17(30)18(31)19(36-15-7-5-6-14(28-15)23(24,25)26)20(35-13)21(32)27-8-9-33-10-11-34-12-16(29)37-22(2,3)4/h5-7,13,17-20,30-31H,8-12H2,1-4H3,(H,27,32)/t13-,17+,18+,19-,20+/m1/s1
InChIKeyYQDHTDWVESALPM-KHSUIZDFSA-N
XLogP0.85
TPSA145.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.52
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetate with MolForge

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Related Compounds

2-[2-(2-aminoethoxy)ethoxy]-N-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]acetamide
CID 171556615
2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetic acid
CID 171557261
2-[2-[2-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
CID 171558436
(2S,3R,4S,5R,6R)-5-hydroxy-4-(hydroxymethyl)-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxamide
CID 171558718
(3aS,4R,6S,7R,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide
CID 171558774
(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxylic acid
CID 171558805
(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxamide
CID 171558856
(2S,3R,4S,5R,6R)-N-[2-[2-[2-[3-[4-[4-(2-aminoethyl)-2-iodophenoxy]phenoxy]propylamino]-2-oxoethoxy]ethoxy]ethyl]-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxamide
CID 176307081
4,5-Dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxamide
CID 176307129
2-[2-(2-Formamidoethoxy)ethoxy]acetic acid;2-(2-methyloxan-3-yl)oxy-6-(trifluoromethyl)pyridine
CID 177015285
2-[2-[2-[[(2S,3R,6R)-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetic acid
CID 177015595
(3aS,4R,6S,7R,7aR)-N-methoxy-N,2,2,4-tetramethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide
CID 177775524

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetate (CID 171558416) is tert-butyl 2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetate is C[C@H]1O[C@H](C(=O)NCCOCCOCC(=O)OC(C)(C)C)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of tert-butyl 2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetate?
The InChIKey is YQDHTDWVESALPM-KHSUIZDFSA-N. The full InChI is InChI=1S/C23H33F3N2O9/c1-13-17(30)18(31)19(36-15-7-5-6-14(28-15)23(24,25)26)20(35-13)21(32)27-8-9-33-10-11-34-12-16(29)37-22(2,3)4/h5-7,13,17-20,30-31H,8-12H2,1-4H3,(H,27,32)/t13-,17+,18+,19-,20+/m1/s1.
What are the key properties of tert-butyl 2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetate?
tert-butyl 2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetate has a molecular weight of 538.52 g/mol, XLogP of 0.85, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carbonyl]amino]ethoxy]ethoxy]acetate is sourced from PubChem (CID 171558416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).