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

C28H25FN2O5 — CID 50923402

IUPAC2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]propanoic acid
SMILESCc1onc(-c2ccc(-c3ccc(C(C)C(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1F
InChIInChI=1S/C28H25FN2O5/c1-16(27(32)33)19-8-10-20(11-9-19)21-12-14-22(15-13-21)26-25(18(3)36-31-26)30-28(34)35-17(2)23-6-4-5-7-24(23)29/h4-17H,1-3H3,(H,30,34)(H,32,33)/t16?,17-/m1/s1
InChIKeyNLUAABYBJYQYKT-ZYMOGRSISA-N
MW488.52 g/mol
LogP6.95
Rot. Bonds7

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

2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]propanoic acid (PubChem CID 50923402) has the molecular formula C28H25FN2O5 and a molecular weight of 488.52 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]propanoic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]propanoic acid
PubChem CID50923402
Molecular FormulaC28H25FN2O5
Molecular Weight488.52 g/mol
Exact Mass488.17
IUPAC Name2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]propanoic acid
SMILESCc1onc(-c2ccc(-c3ccc(C(C)C(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1F
InChIInChI=1S/C28H25FN2O5/c1-16(27(32)33)19-8-10-20(11-9-19)21-12-14-22(15-13-21)26-25(18(3)36-31-26)30-28(34)35-17(2)23-6-4-5-7-24(23)29/h4-17H,1-3H3,(H,30,34)(H,32,33)/t16?,17-/m1/s1
InChIKeyNLUAABYBJYQYKT-ZYMOGRSISA-N
XLogP6.95
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.52
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid
CID 66964029
[(1R)-1-(2-bromophenyl)ethyl] N-(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbamate
CID 59074061
methyl 2-[5-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]tetrazol-2-yl]acetate
CID 77212378
ethyl 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]sulfanylphenyl]acetate
CID 66963987
(2R)-2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-methylphenyl]phenyl]propanoic acid
CID 66963982
1-(2-fluorophenyl)ethyl N-(1,5-dimethyl-3-phenylpyrazol-4-yl)carbamate
CID 141415936
2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfanyl]phenyl]acetic acid
CID 50923948
[(1R)-1-phenylethyl] N-[3-(4-bromo-2,5-difluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
CID 90299223
3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]benzoic acid
CID 50924094
1-(2-fluorophenyl)ethyl N-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 75182769
2-[4-[4-[4-[1-(2,6-dichlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid
CID 50923684
[(1R)-1-(4-cyanophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]carbamate
CID 122526304

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]propanoic acid?
The IUPAC name of 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]propanoic acid (CID 50923402) is 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]propanoic 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]propanoic acid?
The canonical SMILES for 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]propanoic acid is Cc1onc(-c2ccc(-c3ccc(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]propanoic acid?
The InChIKey is NLUAABYBJYQYKT-ZYMOGRSISA-N. The full InChI is InChI=1S/C28H25FN2O5/c1-16(27(32)33)19-8-10-20(11-9-19)21-12-14-22(15-13-21)26-25(18(3)36-31-26)30-28(34)35-17(2)23-6-4-5-7-24(23)29/h4-17H,1-3H3,(H,30,34)(H,32,33)/t16?,17-/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]propanoic acid?
2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]propanoic acid has a molecular weight of 488.52 g/mol, XLogP of 6.95, 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]propanoic acid is sourced from PubChem (CID 50923402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).