2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-methylphenyl]phenyl]propanoic acid

C29H27FN2O5 — CID 46238792

IUPAC2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-methylphenyl]phenyl]propanoic acid
SMILESCc1cc(-c2onc(C)c2NC(=O)O[C@H](C)c2ccccc2F)ccc1-c1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C29H27FN2O5/c1-16-15-22(13-14-23(16)21-11-9-20(10-12-21)17(2)28(33)34)27-26(18(3)32-37-27)31-29(35)36-19(4)24-7-5-6-8-25(24)30/h5-15,17,19H,1-4H3,(H,31,35)(H,33,34)/t17?,19-/m1/s1
InChIKeyUFYLPKMRCFGLPJ-WHCXFUJUSA-N
MW502.54 g/mol
LogP7.26
Rot. Bonds7

About 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-methylphenyl]phenyl]propanoic acid

2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-methylphenyl]phenyl]propanoic acid (PubChem CID 46238792) has the molecular formula C29H27FN2O5 and a molecular weight of 502.54 g/mol. Its IUPAC name is 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-methylphenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-methylphenyl]phenyl]propanoic acid
PubChem CID46238792
Molecular FormulaC29H27FN2O5
Molecular Weight502.54 g/mol
Exact Mass502.19
IUPAC Name2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-methylphenyl]phenyl]propanoic acid
SMILESCc1cc(-c2onc(C)c2NC(=O)O[C@H](C)c2ccccc2F)ccc1-c1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C29H27FN2O5/c1-16-15-22(13-14-23(16)21-11-9-20(10-12-21)17(2)28(33)34)27-26(18(3)32-37-27)31-29(35)36-19(4)24-7-5-6-8-25(24)30/h5-15,17,19H,1-4H3,(H,31,35)(H,33,34)/t17?,19-/m1/s1
InChIKeyUFYLPKMRCFGLPJ-WHCXFUJUSA-N
XLogP7.26
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-methylphenyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-methylphenyl]phenyl]propanoic acid (CID 46238792) is 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-methylphenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-methylphenyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-methylphenyl]phenyl]propanoic acid is Cc1cc(-c2onc(C)c2NC(=O)O[C@H](C)c2ccccc2F)ccc1-c1ccc(C(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-methylphenyl]phenyl]propanoic acid?
The InChIKey is UFYLPKMRCFGLPJ-WHCXFUJUSA-N. The full InChI is InChI=1S/C29H27FN2O5/c1-16-15-22(13-14-23(16)21-11-9-20(10-12-21)17(2)28(33)34)27-26(18(3)32-37-27)31-29(35)36-19(4)24-7-5-6-8-25(24)30/h5-15,17,19H,1-4H3,(H,31,35)(H,33,34)/t17?,19-/m1/s1.
What are the key properties of 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-methylphenyl]phenyl]propanoic acid?
2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-methylphenyl]phenyl]propanoic acid has a molecular weight of 502.54 g/mol, XLogP of 7.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-methylphenyl]phenyl]propanoic acid is sourced from PubChem (CID 46238792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).