[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]butanoate

C26H26F2N2O5 — CID 121463633

IUPAC[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]butanoate
SMILESCC[C@H](NC(=O)c1nccc(OC)c1O)C(=O)O[C@@H](C)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H26F2N2O5/c1-4-20(30-25(32)23-24(31)21(34-3)13-14-29-23)26(33)35-15(2)22(16-5-9-18(27)10-6-16)17-7-11-19(28)12-8-17/h5-15,20,22,31H,4H2,1-3H3,(H,30,32)/t15-,20-/m0/s1
InChIKeyGTYAJKGHDCFQGJ-YWZLYKJASA-N
MW484.50 g/mol
LogP4.35
Rot. Bonds9

About [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]butanoate

[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]butanoate (PubChem CID 121463633) has the molecular formula C26H26F2N2O5 and a molecular weight of 484.50 g/mol. Its IUPAC name is [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]butanoate.

Molecular Properties

Compound Name[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]butanoate
PubChem CID121463633
Molecular FormulaC26H26F2N2O5
Molecular Weight484.50 g/mol
Exact Mass484.18
IUPAC Name[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]butanoate
SMILESCC[C@H](NC(=O)c1nccc(OC)c1O)C(=O)O[C@@H](C)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H26F2N2O5/c1-4-20(30-25(32)23-24(31)21(34-3)13-14-29-23)26(33)35-15(2)22(16-5-9-18(27)10-6-16)17-7-11-19(28)12-8-17/h5-15,20,22,31H,4H2,1-3H3,(H,30,32)/t15-,20-/m0/s1
InChIKeyGTYAJKGHDCFQGJ-YWZLYKJASA-N
XLogP4.35
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] 3,3,3-trifluoro-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121463840
[(2R,3R)-3-(4-fluorophenyl)butan-2-yl] (2R)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139472781
[(2S,3S)-3-(4-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 135199293
[4-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462969
[(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121463585
[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463907
[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463453
[(2S,3R)-4-(4-fluorophenyl)-3-[(4-fluorophenyl)methoxymethyl]butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462849
[(2S,3R)-3-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462850
[(2R,3R)-3-(4-fluoro-2-methoxyphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139473130
3-hydroxy-4-methoxy-N-propan-2-ylpyridine-2-carboxamide
CID 142553714
[(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 137426465

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]butanoate?
The IUPAC name of [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]butanoate (CID 121463633) is [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]butanoate.
What is the SMILES notation for [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]butanoate?
The canonical SMILES for [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]butanoate is CC[C@H](NC(=O)c1nccc(OC)c1O)C(=O)O[C@@H](C)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]butanoate?
The InChIKey is GTYAJKGHDCFQGJ-YWZLYKJASA-N. The full InChI is InChI=1S/C26H26F2N2O5/c1-4-20(30-25(32)23-24(31)21(34-3)13-14-29-23)26(33)35-15(2)22(16-5-9-18(27)10-6-16)17-7-11-19(28)12-8-17/h5-15,20,22,31H,4H2,1-3H3,(H,30,32)/t15-,20-/m0/s1.
What are the key properties of [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]butanoate?
[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]butanoate has a molecular weight of 484.50 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]butanoate is sourced from PubChem (CID 121463633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).