(2S)-2-[[2-(2-methylphenyl)-4-(5-phenylpent-1-enyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C30H33NO3S — CID 70227692

About (2S)-2-[[2-(2-methylphenyl)-4-(5-phenylpent-1-enyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-(2-methylphenyl)-4-(5-phenylpent-1-enyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 70227692) has the molecular formula C30H33NO3S and a molecular weight of 487.67 g/mol. Its IUPAC name is (2S)-2-[[2-(2-methylphenyl)-4-(5-phenylpent-1-enyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(2-methylphenyl)-4-(5-phenylpent-1-enyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 70227692
• Molecular Formula: C30H33NO3S
• Molecular Weight: 487.67 g/mol
• Exact Mass: 487.22
• IUPAC Name: (2S)-2-[[2-(2-methylphenyl)-4-(5-phenylpent-1-enyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCC[C@H](NC(=O)c1ccc(C=CCCCc2ccccc2)cc1-c1ccccc1C)C(=O)O
• InChI: InChI=1S/C30H33NO3S/c1-22-11-9-10-16-25(22)27-21-24(15-8-4-7-14-23-12-5-3-6-13-23)17-18-26(27)29(32)31-28(30(33)34)19-20-35-2/h3,5-6,8-13,15-18,21,28H,4,7,14,19-20H2,1-2H3,(H,31,32)(H,33,34)/t28-/m0/s1
• InChIKey: JHGLFADLJVMLJL-NDEPHWFRSA-N
• XLogP: 6.63
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.67
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-methylphenyl)-4-(5-phenylpent-1-enyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[2-(2-methylphenyl)-4-(5-phenylpent-1-enyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 70227692) is (2S)-2-[[2-(2-methylphenyl)-4-(5-phenylpent-1-enyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[2-(2-methylphenyl)-4-(5-phenylpent-1-enyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[2-(2-methylphenyl)-4-(5-phenylpent-1-enyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(C=CCCCc2ccccc2)cc1-c1ccccc1C)C(=O)O.

What is the InChIKey of (2S)-2-[[2-(2-methylphenyl)-4-(5-phenylpent-1-enyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is JHGLFADLJVMLJL-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H33NO3S/c1-22-11-9-10-16-25(22)27-21-24(15-8-4-7-14-23-12-5-3-6-13-23)17-18-26(27)29(32)31-28(30(33)34)19-20-35-2/h3,5-6,8-13,15-18,21,28H,4,7,14,19-20H2,1-2H3,(H,31,32)(H,33,34)/t28-/m0/s1.

What are the key properties of (2S)-2-[[2-(2-methylphenyl)-4-(5-phenylpent-1-enyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[2-(2-methylphenyl)-4-(5-phenylpent-1-enyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 487.67 g/mol, XLogP of 6.63, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(2-methylphenyl)-4-(5-phenylpent-1-enyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 70227692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).