methyl 2-(2-aminopropanoylamino)-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate

C23H23N3O6S — CID 11190587

About methyl 2-(2-aminopropanoylamino)-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate

methyl 2-(2-aminopropanoylamino)-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate (PubChem CID 11190587) has the molecular formula C23H23N3O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is methyl 2-(2-aminopropanoylamino)-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-(2-aminopropanoylamino)-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate
• PubChem CID: 11190587
• Molecular Formula: C23H23N3O6S
• Molecular Weight: 469.52 g/mol
• Exact Mass: 469.13
• IUPAC Name: methyl 2-(2-aminopropanoylamino)-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate
• SMILES: COC(=O)C(Cc1ccc(Oc2ccc(/C=C3/SC(=O)NC3=O)cc2)cc1)NC(=O)C(C)N
• InChI: InChI=1S/C23H23N3O6S/c1-13(24)20(27)25-18(22(29)31-2)11-14-3-7-16(8-4-14)32-17-9-5-15(6-10-17)12-19-21(28)26-23(30)33-19/h3-10,12-13,18H,11,24H2,1-2H3,(H,25,27)(H,26,28,30)/b19-12+
• InChIKey: IFLISWMOOMNTPI-XDHOZWIPSA-N
• XLogP: 2.35
• TPSA: 136.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.52
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-aminopropanoylamino)-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate?

The IUPAC name of methyl 2-(2-aminopropanoylamino)-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate (CID 11190587) is methyl 2-(2-aminopropanoylamino)-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate.

What is the SMILES notation for methyl 2-(2-aminopropanoylamino)-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate?

The canonical SMILES for methyl 2-(2-aminopropanoylamino)-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate is COC(=O)C(Cc1ccc(Oc2ccc(/C=C3/SC(=O)NC3=O)cc2)cc1)NC(=O)C(C)N.

What is the InChIKey of methyl 2-(2-aminopropanoylamino)-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate?

The InChIKey is IFLISWMOOMNTPI-XDHOZWIPSA-N. The full InChI is InChI=1S/C23H23N3O6S/c1-13(24)20(27)25-18(22(29)31-2)11-14-3-7-16(8-4-14)32-17-9-5-15(6-10-17)12-19-21(28)26-23(30)33-19/h3-10,12-13,18H,11,24H2,1-2H3,(H,25,27)(H,26,28,30)/b19-12+.

What are the key properties of methyl 2-(2-aminopropanoylamino)-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate?

methyl 2-(2-aminopropanoylamino)-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate has a molecular weight of 469.52 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(2-aminopropanoylamino)-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate is sourced from PubChem (CID 11190587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).