(2S)-2-(2-benzoylanilino)-3-[4-[3-(N-but-2-enoyl-2-fluoroanilino)propoxy]phenyl]propanoic acid

C35H33FN2O5 — CID 90779128

About (2S)-2-(2-benzoylanilino)-3-[4-[3-(N-but-2-enoyl-2-fluoroanilino)propoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[3-(N-but-2-enoyl-2-fluoroanilino)propoxy]phenyl]propanoic acid (PubChem CID 90779128) has the molecular formula C35H33FN2O5 and a molecular weight of 580.66 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[3-(N-but-2-enoyl-2-fluoroanilino)propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-3-[4-[3-(N-but-2-enoyl-2-fluoroanilino)propoxy]phenyl]propanoic acid
• PubChem CID: 90779128
• Molecular Formula: C35H33FN2O5
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.24
• IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[3-(N-but-2-enoyl-2-fluoroanilino)propoxy]phenyl]propanoic acid
• SMILES: CC=CC(=O)N(CCCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccc1F
• InChI: InChI=1S/C35H33FN2O5/c1-2-11-33(39)38(32-17-9-7-15-29(32)36)22-10-23-43-27-20-18-25(19-21-27)24-31(35(41)42)37-30-16-8-6-14-28(30)34(40)26-12-4-3-5-13-26/h2-9,11-21,31,37H,10,22-24H2,1H3,(H,41,42)/t31-/m0/s1
• InChIKey: FDPYOPGVXYGCSQ-HKBQPEDESA-N
• XLogP: 6.54
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[3-(N-but-2-enoyl-2-fluoroanilino)propoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[3-(N-but-2-enoyl-2-fluoroanilino)propoxy]phenyl]propanoic acid (CID 90779128) is (2S)-2-(2-benzoylanilino)-3-[4-[3-(N-but-2-enoyl-2-fluoroanilino)propoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[3-(N-but-2-enoyl-2-fluoroanilino)propoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[3-(N-but-2-enoyl-2-fluoroanilino)propoxy]phenyl]propanoic acid is CC=CC(=O)N(CCCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccc1F.

What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[3-(N-but-2-enoyl-2-fluoroanilino)propoxy]phenyl]propanoic acid?

The InChIKey is FDPYOPGVXYGCSQ-HKBQPEDESA-N. The full InChI is InChI=1S/C35H33FN2O5/c1-2-11-33(39)38(32-17-9-7-15-29(32)36)22-10-23-43-27-20-18-25(19-21-27)24-31(35(41)42)37-30-16-8-6-14-28(30)34(40)26-12-4-3-5-13-26/h2-9,11-21,31,37H,10,22-24H2,1H3,(H,41,42)/t31-/m0/s1.

What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[3-(N-but-2-enoyl-2-fluoroanilino)propoxy]phenyl]propanoic acid?

(2S)-2-(2-benzoylanilino)-3-[4-[3-(N-but-2-enoyl-2-fluoroanilino)propoxy]phenyl]propanoic acid has a molecular weight of 580.66 g/mol, XLogP of 6.54, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-benzoylanilino)-3-[4-[3-(N-but-2-enoyl-2-fluoroanilino)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 90779128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).