[(2S,3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] (2S,3S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methylpentanoate

C26H33F3N2O6 — CID 121466293

IUPAC[(2S,3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] (2S,3S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)c1nccc(OC)c1O)C(=O)O[C@@H](C)[C@H](Oc1ccc(C(F)(F)F)cc1)C(C)C
InChIInChI=1S/C26H33F3N2O6/c1-7-15(4)20(31-24(33)21-22(32)19(35-6)12-13-30-21)25(34)36-16(5)23(14(2)3)37-18-10-8-17(9-11-18)26(27,28)29/h8-16,20,23,32H,7H2,1-6H3,(H,31,33)/t15-,16-,20-,23+/m0/s1
InChIKeyZVPNUTVHKIZBOP-YPXIBEPNSA-N
MW526.55 g/mol
LogP4.99
Rot. Bonds11

About [(2S,3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] (2S,3S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methylpentanoate

[(2S,3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] (2S,3S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methylpentanoate (PubChem CID 121466293) has the molecular formula C26H33F3N2O6 and a molecular weight of 526.55 g/mol. Its IUPAC name is [(2S,3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] (2S,3S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methylpentanoate.

Molecular Properties

Compound Name[(2S,3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] (2S,3S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methylpentanoate
PubChem CID121466293
Molecular FormulaC26H33F3N2O6
Molecular Weight526.55 g/mol
Exact Mass526.23
IUPAC Name[(2S,3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] (2S,3S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)c1nccc(OC)c1O)C(=O)O[C@@H](C)[C@H](Oc1ccc(C(F)(F)F)cc1)C(C)C
InChIInChI=1S/C26H33F3N2O6/c1-7-15(4)20(31-24(33)21-22(32)19(35-6)12-13-30-21)25(34)36-16(5)23(14(2)3)37-18-10-8-17(9-11-18)26(27,28)29/h8-16,20,23,32H,7H2,1-6H3,(H,31,33)/t15-,16-,20-,23+/m0/s1
InChIKeyZVPNUTVHKIZBOP-YPXIBEPNSA-N
XLogP4.99
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.55
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S,3R)-4-ethyl-3-[4-(trifluoromethyl)phenoxy]hexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466530
[(2S,3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 161269207
[(2S,3R)-4-methyl-3-(4-phenylphenoxy)pentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466534
[(2S,3S,4S)-4-methoxy-3-phenoxyhexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465930
[(2S,3R)-3-(4-fluorophenoxy)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 160638416
[(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
[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]butanoate
CID 121463633
3-hydroxy-4-methoxy-N-propan-2-ylpyridine-2-carboxamide
CID 142553714
[(3R,4S)-2-methyl-4-[4-(trifluoromethyl)phenoxy]pentan-3-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158501662
[(2S,3S,4S)-3-phenoxy-4-propoxyhex-5-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466386
[(4S)-2-methyl-4-(4-methylphenoxy)pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]propanoate
CID 137295951
[(2S,3R,4R)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465916

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] (2S,3S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methylpentanoate?
The IUPAC name of [(2S,3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] (2S,3S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methylpentanoate (CID 121466293) is [(2S,3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] (2S,3S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methylpentanoate.
What is the SMILES notation for [(2S,3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] (2S,3S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methylpentanoate?
The canonical SMILES for [(2S,3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] (2S,3S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)c1nccc(OC)c1O)C(=O)O[C@@H](C)[C@H](Oc1ccc(C(F)(F)F)cc1)C(C)C.
What is the InChIKey of [(2S,3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] (2S,3S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methylpentanoate?
The InChIKey is ZVPNUTVHKIZBOP-YPXIBEPNSA-N. The full InChI is InChI=1S/C26H33F3N2O6/c1-7-15(4)20(31-24(33)21-22(32)19(35-6)12-13-30-21)25(34)36-16(5)23(14(2)3)37-18-10-8-17(9-11-18)26(27,28)29/h8-16,20,23,32H,7H2,1-6H3,(H,31,33)/t15-,16-,20-,23+/m0/s1.
What are the key properties of [(2S,3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] (2S,3S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methylpentanoate?
[(2S,3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] (2S,3S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methylpentanoate has a molecular weight of 526.55 g/mol, XLogP of 4.99, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] (2S,3S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methylpentanoate is sourced from PubChem (CID 121466293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).