2-[2-fluoro-6-methoxy-4-[[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1,3-oxazol-2-yl]methylamino]methyl]phenoxy]-2-methylpropanoic acid

C27H28FN3O6 — CID 23159319

IUPAC2-[2-fluoro-6-methoxy-4-[[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1,3-oxazol-2-yl]methylamino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCOc1cc(CNCc2nc(Cc3nc(-c4ccccc4)oc3C)co2)cc(F)c1OC(C)(C)C(=O)O
InChIInChI=1S/C27H28FN3O6/c1-16-21(31-25(36-16)18-8-6-5-7-9-18)12-19-15-35-23(30-19)14-29-13-17-10-20(28)24(22(11-17)34-4)37-27(2,3)26(32)33/h5-11,15,29H,12-14H2,1-4H3,(H,32,33)
InChIKeyOHJXLVPFXUEVIV-UHFFFAOYSA-N
MW509.53 g/mol
LogP4.91
Rot. Bonds11

About 2-[2-fluoro-6-methoxy-4-[[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1,3-oxazol-2-yl]methylamino]methyl]phenoxy]-2-methylpropanoic acid

2-[2-fluoro-6-methoxy-4-[[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1,3-oxazol-2-yl]methylamino]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 23159319) has the molecular formula C27H28FN3O6 and a molecular weight of 509.53 g/mol. Its IUPAC name is 2-[2-fluoro-6-methoxy-4-[[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1,3-oxazol-2-yl]methylamino]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-fluoro-6-methoxy-4-[[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1,3-oxazol-2-yl]methylamino]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID23159319
Molecular FormulaC27H28FN3O6
Molecular Weight509.53 g/mol
Exact Mass509.20
IUPAC Name2-[2-fluoro-6-methoxy-4-[[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1,3-oxazol-2-yl]methylamino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCOc1cc(CNCc2nc(Cc3nc(-c4ccccc4)oc3C)co2)cc(F)c1OC(C)(C)C(=O)O
InChIInChI=1S/C27H28FN3O6/c1-16-21(31-25(36-16)18-8-6-5-7-9-18)12-19-15-35-23(30-19)14-29-13-17-10-20(28)24(22(11-17)34-4)37-27(2,3)26(32)33/h5-11,15,29H,12-14H2,1-4H3,(H,32,33)
InChIKeyOHJXLVPFXUEVIV-UHFFFAOYSA-N
XLogP4.91
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-fluoro-6-methoxy-4-[[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1,3-oxazol-2-yl]methylamino]methyl]phenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

ethyl 2-[2,6-dimethyl-4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenoxy]-2-methylpropanoate
CID 58964667
2-[4-[[bis[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 23159283
2-[9-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]carbazol-4-yl]oxy-2-methylpropanoic acid
CID 11721169
2-[4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 71459487
2-[2-[[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methylamino]methyl]-1,3-oxazol-4-yl]acetic acid
CID 23159251
2-methyl-2-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-phenylphenoxy]propanoic acid
CID 12966849
2-[2-(hydroxymethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenoxy]-2-methylpropanoic acid
CID 22261220
2-[2,6-dimethyl-4-[[[methyl-(methylideneamino)carbamoyl]oxymethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
CID 143430445
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 30371615
(2-methoxyphenyl) 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetate
CID 31702472
2-[4-[2-[2-[4-(4-methoxyphenyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid
CID 22633499
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methyl-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide
CID 55611791

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-6-methoxy-4-[[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1,3-oxazol-2-yl]methylamino]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2-fluoro-6-methoxy-4-[[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1,3-oxazol-2-yl]methylamino]methyl]phenoxy]-2-methylpropanoic acid (CID 23159319) is 2-[2-fluoro-6-methoxy-4-[[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1,3-oxazol-2-yl]methylamino]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-fluoro-6-methoxy-4-[[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1,3-oxazol-2-yl]methylamino]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-fluoro-6-methoxy-4-[[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1,3-oxazol-2-yl]methylamino]methyl]phenoxy]-2-methylpropanoic acid is COc1cc(CNCc2nc(Cc3nc(-c4ccccc4)oc3C)co2)cc(F)c1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[2-fluoro-6-methoxy-4-[[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1,3-oxazol-2-yl]methylamino]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is OHJXLVPFXUEVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O6/c1-16-21(31-25(36-16)18-8-6-5-7-9-18)12-19-15-35-23(30-19)14-29-13-17-10-20(28)24(22(11-17)34-4)37-27(2,3)26(32)33/h5-11,15,29H,12-14H2,1-4H3,(H,32,33).
What are the key properties of 2-[2-fluoro-6-methoxy-4-[[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1,3-oxazol-2-yl]methylamino]methyl]phenoxy]-2-methylpropanoic acid?
2-[2-fluoro-6-methoxy-4-[[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1,3-oxazol-2-yl]methylamino]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 509.53 g/mol, XLogP of 4.91, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-6-methoxy-4-[[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1,3-oxazol-2-yl]methylamino]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 23159319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).