3-[2-[[(S)-carboxy(phenyl)methyl]carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid

C30H28N2O7 — CID 58979399

About 3-[2-[[(S)-carboxy(phenyl)methyl]carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid

3-[2-[[(S)-carboxy(phenyl)methyl]carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (PubChem CID 58979399) has the molecular formula C30H28N2O7 and a molecular weight of 528.56 g/mol. Its IUPAC name is 3-[2-[[(S)-carboxy(phenyl)methyl]carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[(S)-carboxy(phenyl)methyl]carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
• PubChem CID: 58979399
• Molecular Formula: C30H28N2O7
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.19
• IUPAC Name: 3-[2-[[(S)-carboxy(phenyl)methyl]carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(C(=O)N[C@H](C(=O)O)c2ccccc2)c1
• InChI: InChI=1S/C30H28N2O7/c1-19-25(31-29(39-19)22-10-6-3-7-11-22)16-17-38-23-14-12-20(13-15-26(33)34)24(18-23)28(35)32-27(30(36)37)21-8-4-2-5-9-21/h2-12,14,18,27H,13,15-17H2,1H3,(H,32,35)(H,33,34)(H,36,37)/t27-/m0/s1
• InChIKey: ITVCIXLKPVDENJ-MHZLTWQESA-N
• XLogP: 4.84
• TPSA: 138.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(S)-carboxy(phenyl)methyl]carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?

The IUPAC name of 3-[2-[[(S)-carboxy(phenyl)methyl]carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (CID 58979399) is 3-[2-[[(S)-carboxy(phenyl)methyl]carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-[[(S)-carboxy(phenyl)methyl]carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[2-[[(S)-carboxy(phenyl)methyl]carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(C(=O)N[C@H](C(=O)O)c2ccccc2)c1.

What is the InChIKey of 3-[2-[[(S)-carboxy(phenyl)methyl]carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?

The InChIKey is ITVCIXLKPVDENJ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H28N2O7/c1-19-25(31-29(39-19)22-10-6-3-7-11-22)16-17-38-23-14-12-20(13-15-26(33)34)24(18-23)28(35)32-27(30(36)37)21-8-4-2-5-9-21/h2-12,14,18,27H,13,15-17H2,1H3,(H,32,35)(H,33,34)(H,36,37)/t27-/m0/s1.

What are the key properties of 3-[2-[[(S)-carboxy(phenyl)methyl]carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?

3-[2-[[(S)-carboxy(phenyl)methyl]carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 528.56 g/mol, XLogP of 4.84, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(S)-carboxy(phenyl)methyl]carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 58979399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).