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

C29H27FN2O5 — CID 66963982

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

(2R)-2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-methylphenyl]phenyl]propanoic acid (PubChem CID 66963982) has the molecular formula C29H27FN2O5 and a molecular weight of 502.54 g/mol. Its IUPAC name is (2R)-2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-methylphenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-methylphenyl]phenyl]propanoic acid
• PubChem CID: 66963982
• Molecular Formula: C29H27FN2O5
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.19
• IUPAC Name: (2R)-2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-methylphenyl]phenyl]propanoic acid
• SMILES: Cc1cc(-c2noc(C)c2NC(=O)OCCc2ccccc2F)ccc1-c1ccc([C@@H](C)C(=O)O)cc1
• InChI: InChI=1S/C29H27FN2O5/c1-17-16-23(12-13-24(17)21-10-8-20(9-11-21)18(2)28(33)34)27-26(19(3)37-32-27)31-29(35)36-15-14-22-6-4-5-7-25(22)30/h4-13,16,18H,14-15H2,1-3H3,(H,31,35)(H,33,34)/t18-/m1/s1
• InChIKey: VDBDZAOQNWTVCG-GOSISDBHSA-N
• XLogP: 6.74
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-methylphenyl]phenyl]propanoic acid?

The IUPAC name of (2R)-2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-methylphenyl]phenyl]propanoic acid (CID 66963982) is (2R)-2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-methylphenyl]phenyl]propanoic acid.

What is the SMILES notation for (2R)-2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-methylphenyl]phenyl]propanoic acid?

The canonical SMILES for (2R)-2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-methylphenyl]phenyl]propanoic acid is Cc1cc(-c2noc(C)c2NC(=O)OCCc2ccccc2F)ccc1-c1ccc([C@@H](C)C(=O)O)cc1.

What is the InChIKey of (2R)-2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-methylphenyl]phenyl]propanoic acid?

The InChIKey is VDBDZAOQNWTVCG-GOSISDBHSA-N. The full InChI is InChI=1S/C29H27FN2O5/c1-17-16-23(12-13-24(17)21-10-8-20(9-11-21)18(2)28(33)34)27-26(19(3)37-32-27)31-29(35)36-15-14-22-6-4-5-7-25(22)30/h4-13,16,18H,14-15H2,1-3H3,(H,31,35)(H,33,34)/t18-/m1/s1.

What are the key properties of (2R)-2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-methylphenyl]phenyl]propanoic acid?

(2R)-2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-methylphenyl]phenyl]propanoic acid has a molecular weight of 502.54 g/mol, XLogP of 6.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-methylphenyl]phenyl]propanoic acid is sourced from PubChem (CID 66963982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).