methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-methylsulfanyl-N-prop-2-enoylanilino)ethoxy]phenyl]propanoate

C35H34N2O5S — CID 69125706

About methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-methylsulfanyl-N-prop-2-enoylanilino)ethoxy]phenyl]propanoate

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-methylsulfanyl-N-prop-2-enoylanilino)ethoxy]phenyl]propanoate (PubChem CID 69125706) has the molecular formula C35H34N2O5S and a molecular weight of 594.73 g/mol. Its IUPAC name is methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-methylsulfanyl-N-prop-2-enoylanilino)ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-methylsulfanyl-N-prop-2-enoylanilino)ethoxy]phenyl]propanoate
• PubChem CID: 69125706
• Molecular Formula: C35H34N2O5S
• Molecular Weight: 594.73 g/mol
• Exact Mass: 594.22
• IUPAC Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-methylsulfanyl-N-prop-2-enoylanilino)ethoxy]phenyl]propanoate
• SMILES: C=CC(=O)N(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)OC)cc1)c1cccc(SC)c1
• InChI: InChI=1S/C35H34N2O5S/c1-4-33(38)37(27-13-10-14-29(24-27)43-3)21-22-42-28-19-17-25(18-20-28)23-32(35(40)41-2)36-31-16-9-8-15-30(31)34(39)26-11-6-5-7-12-26/h4-20,24,32,36H,1,21-23H2,2-3H3/t32-/m0/s1
• InChIKey: UXWKTZOIZPMYIU-YTTGMZPUSA-N
• XLogP: 6.43
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.73
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-methylsulfanyl-N-prop-2-enoylanilino)ethoxy]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-methylsulfanyl-N-prop-2-enoylanilino)ethoxy]phenyl]propanoate (CID 69125706) is methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-methylsulfanyl-N-prop-2-enoylanilino)ethoxy]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-methylsulfanyl-N-prop-2-enoylanilino)ethoxy]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-methylsulfanyl-N-prop-2-enoylanilino)ethoxy]phenyl]propanoate is C=CC(=O)N(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)OC)cc1)c1cccc(SC)c1.

What is the InChIKey of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-methylsulfanyl-N-prop-2-enoylanilino)ethoxy]phenyl]propanoate?

The InChIKey is UXWKTZOIZPMYIU-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H34N2O5S/c1-4-33(38)37(27-13-10-14-29(24-27)43-3)21-22-42-28-19-17-25(18-20-28)23-32(35(40)41-2)36-31-16-9-8-15-30(31)34(39)26-11-6-5-7-12-26/h4-20,24,32,36H,1,21-23H2,2-3H3/t32-/m0/s1.

What are the key properties of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-methylsulfanyl-N-prop-2-enoylanilino)ethoxy]phenyl]propanoate?

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-methylsulfanyl-N-prop-2-enoylanilino)ethoxy]phenyl]propanoate has a molecular weight of 594.73 g/mol, XLogP of 6.43, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-methylsulfanyl-N-prop-2-enoylanilino)ethoxy]phenyl]propanoate is sourced from PubChem (CID 69125706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).