prop-2-enyl 3-[3-[(3-acetyloxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate

C29H34N2O7S — CID 23396467

About prop-2-enyl 3-[3-[(3-acetyloxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate

prop-2-enyl 3-[3-[(3-acetyloxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate (PubChem CID 23396467) has the molecular formula C29H34N2O7S and a molecular weight of 554.67 g/mol. Its IUPAC name is prop-2-enyl 3-[3-[(3-acetyloxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 3-[3-[(3-acetyloxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate
• PubChem CID: 23396467
• Molecular Formula: C29H34N2O7S
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.21
• IUPAC Name: prop-2-enyl 3-[3-[(3-acetyloxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate
• SMILES: C=CCOC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2cccc(OC(C)=O)c2C)CSC1(C)C
• InChI: InChI=1S/C29H34N2O7S/c1-6-15-37-28(36)25-29(4,5)39-17-31(25)27(35)24(33)22(16-20-11-8-7-9-12-20)30-26(34)21-13-10-14-23(18(21)2)38-19(3)32/h6-14,22,24-25,33H,1,15-17H2,2-5H3,(H,30,34)
• InChIKey: RVCRZXVXZSBARN-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[3-[(3-acetyloxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate?

The IUPAC name of prop-2-enyl 3-[3-[(3-acetyloxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate (CID 23396467) is prop-2-enyl 3-[3-[(3-acetyloxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate.

What is the SMILES notation for prop-2-enyl 3-[3-[(3-acetyloxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate?

The canonical SMILES for prop-2-enyl 3-[3-[(3-acetyloxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate is C=CCOC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2cccc(OC(C)=O)c2C)CSC1(C)C.

What is the InChIKey of prop-2-enyl 3-[3-[(3-acetyloxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate?

The InChIKey is RVCRZXVXZSBARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O7S/c1-6-15-37-28(36)25-29(4,5)39-17-31(25)27(35)24(33)22(16-20-11-8-7-9-12-20)30-26(34)21-13-10-14-23(18(21)2)38-19(3)32/h6-14,22,24-25,33H,1,15-17H2,2-5H3,(H,30,34).

What are the key properties of prop-2-enyl 3-[3-[(3-acetyloxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate?

prop-2-enyl 3-[3-[(3-acetyloxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 554.67 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 3-[3-[(3-acetyloxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 23396467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).