(2S)-2-[[4-[(E)-2-[4-(3-methylphenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C34H33NO4S — CID 59953495

About (2S)-2-[[4-[(E)-2-[4-(3-methylphenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[(E)-2-[4-(3-methylphenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 59953495) has the molecular formula C34H33NO4S and a molecular weight of 551.71 g/mol. Its IUPAC name is (2S)-2-[[4-[(E)-2-[4-(3-methylphenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(E)-2-[4-(3-methylphenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 59953495
• Molecular Formula: C34H33NO4S
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.21
• IUPAC Name: (2S)-2-[[4-[(E)-2-[4-(3-methylphenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCC[C@H](NC(=O)c1ccc(/C=C/c2ccc(Oc3cccc(C)c3)cc2)cc1-c1ccccc1C)C(=O)O
• InChI: InChI=1S/C34H33NO4S/c1-23-7-6-9-28(21-23)39-27-16-13-25(14-17-27)11-12-26-15-18-30(31(22-26)29-10-5-4-8-24(29)2)33(36)35-32(34(37)38)19-20-40-3/h4-18,21-22,32H,19-20H2,1-3H3,(H,35,36)(H,37,38)/b12-11+/t32-/m0/s1
• InChIKey: SEXVXDUSKBNIFF-KOOPJGDISA-N
• XLogP: 7.87
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(E)-2-[4-(3-methylphenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[4-[(E)-2-[4-(3-methylphenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 59953495) is (2S)-2-[[4-[(E)-2-[4-(3-methylphenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(E)-2-[4-(3-methylphenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[4-[(E)-2-[4-(3-methylphenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(/C=C/c2ccc(Oc3cccc(C)c3)cc2)cc1-c1ccccc1C)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[(E)-2-[4-(3-methylphenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is SEXVXDUSKBNIFF-KOOPJGDISA-N. The full InChI is InChI=1S/C34H33NO4S/c1-23-7-6-9-28(21-23)39-27-16-13-25(14-17-27)11-12-26-15-18-30(31(22-26)29-10-5-4-8-24(29)2)33(36)35-32(34(37)38)19-20-40-3/h4-18,21-22,32H,19-20H2,1-3H3,(H,35,36)(H,37,38)/b12-11+/t32-/m0/s1.

What are the key properties of (2S)-2-[[4-[(E)-2-[4-(3-methylphenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[4-[(E)-2-[4-(3-methylphenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 551.71 g/mol, XLogP of 7.87, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(E)-2-[4-(3-methylphenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 59953495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).