(2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(hexanoyl)amino]ethoxy]phenyl]propanoic acid

C37H40N2O5 — CID 69127645

About (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(hexanoyl)amino]ethoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(hexanoyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 69127645) has the molecular formula C37H40N2O5 and a molecular weight of 592.74 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(hexanoyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(hexanoyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 69127645
• Molecular Formula: C37H40N2O5
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.29
• IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(hexanoyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CCCCCC(=O)N(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)Cc1ccccc1
• InChI: InChI=1S/C37H40N2O5/c1-2-3-6-19-35(40)39(27-29-13-7-4-8-14-29)24-25-44-31-22-20-28(21-23-31)26-34(37(42)43)38-33-18-12-11-17-32(33)36(41)30-15-9-5-10-16-30/h4-5,7-18,20-23,34,38H,2-3,6,19,24-27H2,1H3,(H,42,43)/t34-/m0/s1
• InChIKey: SDNLRBHXVKTHRE-UMSFTDKQSA-N
• XLogP: 7.01
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	7.01
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'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(hexanoyl)amino]ethoxy]phenyl]propanoic acid (CID 69127645) is (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(hexanoyl)amino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(hexanoyl)amino]ethoxy]phenyl]propanoic acid is CCCCCC(=O)N(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)Cc1ccccc1.

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

The InChIKey is SDNLRBHXVKTHRE-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H40N2O5/c1-2-3-6-19-35(40)39(27-29-13-7-4-8-14-29)24-25-44-31-22-20-28(21-23-31)26-34(37(42)43)38-33-18-12-11-17-32(33)36(41)30-15-9-5-10-16-30/h4-5,7-18,20-23,34,38H,2-3,6,19,24-27H2,1H3,(H,42,43)/t34-/m0/s1.

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

(2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(hexanoyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 592.74 g/mol, XLogP of 7.01, 17 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-[2-[benzyl(hexanoyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 69127645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).