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

C29H27FN2O5 — CID 50923401

IUPAC2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]-2-methylpropanoic acid
SMILESCc1onc(-c2ccc(-c3ccc(C(C)(C)C(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1F
InChIInChI=1S/C29H27FN2O5/c1-17(23-7-5-6-8-24(23)30)36-28(35)31-25-18(2)37-32-26(25)21-11-9-19(10-12-21)20-13-15-22(16-14-20)29(3,4)27(33)34/h5-17H,1-4H3,(H,31,35)(H,33,34)/t17-/m1/s1
InChIKeyJZGDATWSMIDXEA-QGZVFWFLSA-N
MW502.54 g/mol
LogP7.13
Rot. Bonds7

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

2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]-2-methylpropanoic acid (PubChem CID 50923401) 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]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]-2-methylpropanoic acid
PubChem CID50923401
Molecular FormulaC29H27FN2O5
Molecular Weight502.54 g/mol
Exact Mass502.19
IUPAC Name2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]-2-methylpropanoic acid
SMILESCc1onc(-c2ccc(-c3ccc(C(C)(C)C(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1F
InChIInChI=1S/C29H27FN2O5/c1-17(23-7-5-6-8-24(23)30)36-28(35)31-25-18(2)37-32-26(25)21-11-9-19(10-12-21)20-13-15-22(16-14-20)29(3,4)27(33)34/h5-17H,1-4H3,(H,31,35)(H,33,34)/t17-/m1/s1
InChIKeyJZGDATWSMIDXEA-QGZVFWFLSA-N
XLogP7.13
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 ≤ 57.13
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]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]-2-methylpropanoic acid (CID 50923401) is 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]-2-methylpropanoic acid is Cc1onc(-c2ccc(-c3ccc(C(C)(C)C(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1F.
What is the InChIKey of 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]-2-methylpropanoic acid?
The InChIKey is JZGDATWSMIDXEA-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H27FN2O5/c1-17(23-7-5-6-8-24(23)30)36-28(35)31-25-18(2)37-32-26(25)21-11-9-19(10-12-21)20-13-15-22(16-14-20)29(3,4)27(33)34/h5-17H,1-4H3,(H,31,35)(H,33,34)/t17-/m1/s1.
What are the key properties of 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]-2-methylpropanoic acid?
2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 502.54 g/mol, XLogP of 7.13, 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]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 50923401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).