[(3R,4S)-2-methyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C20H27F3N2O6 — CID 121462567

IUPAC[(3R,4S)-2-methyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@H](C(C)C)[C@H](C)OC/C=C/C(F)(F)F)c1O
InChIInChI=1S/C20H27F3N2O6/c1-11(2)17(13(4)30-10-6-8-20(21,22)23)31-19(28)12(3)25-18(27)15-16(26)14(29-5)7-9-24-15/h6-9,11-13,17,26H,10H2,1-5H3,(H,25,27)/b8-6+/t12-,13-,17+/m0/s1
InChIKeyGEQGWUPQRSRBCA-ISFXCDHXSA-N
MW448.44 g/mol
LogP3.01
Rot. Bonds10

About [(3R,4S)-2-methyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[(3R,4S)-2-methyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 121462567) has the molecular formula C20H27F3N2O6 and a molecular weight of 448.44 g/mol. Its IUPAC name is [(3R,4S)-2-methyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[(3R,4S)-2-methyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
PubChem CID121462567
Molecular FormulaC20H27F3N2O6
Molecular Weight448.44 g/mol
Exact Mass448.18
IUPAC Name[(3R,4S)-2-methyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@H](C(C)C)[C@H](C)OC/C=C/C(F)(F)F)c1O
InChIInChI=1S/C20H27F3N2O6/c1-11(2)17(13(4)30-10-6-8-20(21,22)23)31-19(28)12(3)25-18(27)15-16(26)14(29-5)7-9-24-15/h6-9,11-13,17,26H,10H2,1-5H3,(H,25,27)/b8-6+/t12-,13-,17+/m0/s1
InChIKeyGEQGWUPQRSRBCA-ISFXCDHXSA-N
XLogP3.01
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,4S)-2-methyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate with MolForge

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Related Compounds

[(2S,3S)-3-(4-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 135199293
[(2R,3R)-3-(4-fluorophenyl)butan-2-yl] (2R)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139472781
[(2S,3R)-4-ethyl-3-[4-(trifluoromethyl)phenoxy]hexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466530
[4-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462969
[(2S,3R)-4-methyl-3-(4-phenylphenoxy)pentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466534
[(2S)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 137444952
3-hydroxy-4-methoxy-N-[(2S)-3-oxobutan-2-yl]pyridine-2-carboxamide
CID 163574923
[(2S)-4-methylpent-4-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 145115451
[(2S)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 146589882
[(2S)-1-(2-methylpropoxy)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466267
[(4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(4-ethoxy-3-hydroxypyridine-2-carbonyl)amino]propanoate
CID 137444842
[(4S)-2-methyl-4-(4-methylphenoxy)pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]propanoate
CID 137295951

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-2-methyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The IUPAC name of [(3R,4S)-2-methyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 121462567) is [(3R,4S)-2-methyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for [(3R,4S)-2-methyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for [(3R,4S)-2-methyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@H](C(C)C)[C@H](C)OC/C=C/C(F)(F)F)c1O.
What is the InChIKey of [(3R,4S)-2-methyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The InChIKey is GEQGWUPQRSRBCA-ISFXCDHXSA-N. The full InChI is InChI=1S/C20H27F3N2O6/c1-11(2)17(13(4)30-10-6-8-20(21,22)23)31-19(28)12(3)25-18(27)15-16(26)14(29-5)7-9-24-15/h6-9,11-13,17,26H,10H2,1-5H3,(H,25,27)/b8-6+/t12-,13-,17+/m0/s1.
What are the key properties of [(3R,4S)-2-methyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
[(3R,4S)-2-methyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 448.44 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-2-methyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 121462567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).