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

C33H30N2O5S — CID 10554988

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

(2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 10554988) has the molecular formula C33H30N2O5S and a molecular weight of 566.68 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
• PubChem CID: 10554988
• Molecular Formula: C33H30N2O5S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.19
• IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
• SMILES: Cc1ccsc1-c1nc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)c(C)o1
• InChI: InChI=1S/C33H30N2O5S/c1-21-17-19-41-31(21)32-35-27(22(2)40-32)16-18-39-25-14-12-23(13-15-25)20-29(33(37)38)34-28-11-7-6-10-26(28)30(36)24-8-4-3-5-9-24/h3-15,17,19,29,34H,16,18,20H2,1-2H3,(H,37,38)/t29-/m0/s1
• InChIKey: AKNHUVAHJSOISW-LJAQVGFWSA-N
• XLogP: 6.98
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (CID 10554988) is (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is Cc1ccsc1-c1nc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)c(C)o1.

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

The InChIKey is AKNHUVAHJSOISW-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H30N2O5S/c1-21-17-19-41-31(21)32-35-27(22(2)40-32)16-18-39-25-14-12-23(13-15-25)20-29(33(37)38)34-28-11-7-6-10-26(28)30(36)24-8-4-3-5-9-24/h3-15,17,19,29,34H,16,18,20H2,1-2H3,(H,37,38)/t29-/m0/s1.

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

(2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 566.68 g/mol, XLogP of 6.98, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10554988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).