(2S)-2-(2-benzoylanilino)-3-[4-[2-(8-phenyloctanoylamino)ethoxy]phenyl]propanoic acid

C38H42N2O5 — CID 69128007

About (2S)-2-(2-benzoylanilino)-3-[4-[2-(8-phenyloctanoylamino)ethoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[2-(8-phenyloctanoylamino)ethoxy]phenyl]propanoic acid (PubChem CID 69128007) has the molecular formula C38H42N2O5 and a molecular weight of 606.76 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-(8-phenyloctanoylamino)ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-(8-phenyloctanoylamino)ethoxy]phenyl]propanoic acid
• PubChem CID: 69128007
• Molecular Formula: C38H42N2O5
• Molecular Weight: 606.76 g/mol
• Exact Mass: 606.31
• IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-(8-phenyloctanoylamino)ethoxy]phenyl]propanoic acid
• SMILES: O=C(CCCCCCCc1ccccc1)NCCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C38H42N2O5/c41-36(21-11-3-1-2-6-14-29-15-7-4-8-16-29)39-26-27-45-32-24-22-30(23-25-32)28-35(38(43)44)40-34-20-13-12-19-33(34)37(42)31-17-9-5-10-18-31/h4-5,7-10,12-13,15-20,22-25,35,40H,1-3,6,11,14,21,26-28H2,(H,39,41)(H,43,44)/t35-/m0/s1
• InChIKey: CKQFTRAIRROQMV-DHUJRADRSA-N
• XLogP: 7.10
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.76
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-(8-phenyloctanoylamino)ethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-(8-phenyloctanoylamino)ethoxy]phenyl]propanoic acid (CID 69128007) is (2S)-2-(2-benzoylanilino)-3-[4-[2-(8-phenyloctanoylamino)ethoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-(8-phenyloctanoylamino)ethoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-(8-phenyloctanoylamino)ethoxy]phenyl]propanoic acid is O=C(CCCCCCCc1ccccc1)NCCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-(8-phenyloctanoylamino)ethoxy]phenyl]propanoic acid?

The InChIKey is CKQFTRAIRROQMV-DHUJRADRSA-N. The full InChI is InChI=1S/C38H42N2O5/c41-36(21-11-3-1-2-6-14-29-15-7-4-8-16-29)39-26-27-45-32-24-22-30(23-25-32)28-35(38(43)44)40-34-20-13-12-19-33(34)37(42)31-17-9-5-10-18-31/h4-5,7-10,12-13,15-20,22-25,35,40H,1-3,6,11,14,21,26-28H2,(H,39,41)(H,43,44)/t35-/m0/s1.

What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-(8-phenyloctanoylamino)ethoxy]phenyl]propanoic acid?

(2S)-2-(2-benzoylanilino)-3-[4-[2-(8-phenyloctanoylamino)ethoxy]phenyl]propanoic acid has a molecular weight of 606.76 g/mol, XLogP of 7.10, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-benzoylanilino)-3-[4-[2-(8-phenyloctanoylamino)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 69128007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).