(2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(2-ethylbutanoyl)amino]propoxy]phenyl]propanoic acid

C38H42N2O5 — CID 69168342

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

(2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(2-ethylbutanoyl)amino]propoxy]phenyl]propanoic acid (PubChem CID 69168342) has the molecular formula C38H42N2O5 and a molecular weight of 606.76 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(2-ethylbutanoyl)amino]propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(2-ethylbutanoyl)amino]propoxy]phenyl]propanoic acid
• PubChem CID: 69168342
• Molecular Formula: C38H42N2O5
• Molecular Weight: 606.76 g/mol
• Exact Mass: 606.31
• IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(2-ethylbutanoyl)amino]propoxy]phenyl]propanoic acid
• SMILES: CCC(CC)C(=O)N(CCCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)Cc1ccccc1
• InChI: InChI=1S/C38H42N2O5/c1-3-30(4-2)37(42)40(27-29-14-7-5-8-15-29)24-13-25-45-32-22-20-28(21-23-32)26-35(38(43)44)39-34-19-12-11-18-33(34)36(41)31-16-9-6-10-17-31/h5-12,14-23,30,35,39H,3-4,13,24-27H2,1-2H3,(H,43,44)/t35-/m0/s1
• InChIKey: RNHWKEIUAQXICS-DHUJRADRSA-N
• XLogP: 7.26
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.76
LogP ≤ 5	7.26
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-[3-[benzyl(2-ethylbutanoyl)amino]propoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(2-ethylbutanoyl)amino]propoxy]phenyl]propanoic acid (CID 69168342) is (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(2-ethylbutanoyl)amino]propoxy]phenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(2-ethylbutanoyl)amino]propoxy]phenyl]propanoic acid is CCC(CC)C(=O)N(CCCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)Cc1ccccc1.

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

The InChIKey is RNHWKEIUAQXICS-DHUJRADRSA-N. The full InChI is InChI=1S/C38H42N2O5/c1-3-30(4-2)37(42)40(27-29-14-7-5-8-15-29)24-13-25-45-32-22-20-28(21-23-32)26-35(38(43)44)39-34-19-12-11-18-33(34)36(41)31-16-9-6-10-17-31/h5-12,14-23,30,35,39H,3-4,13,24-27H2,1-2H3,(H,43,44)/t35-/m0/s1.

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

(2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(2-ethylbutanoyl)amino]propoxy]phenyl]propanoic acid has a molecular weight of 606.76 g/mol, XLogP of 7.26, 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-[3-[benzyl(2-ethylbutanoyl)amino]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 69168342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).