2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoic acid

C25H23N5O6S — CID 11409839

About 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoic acid

2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoic acid (PubChem CID 11409839) has the molecular formula C25H23N5O6S and a molecular weight of 521.56 g/mol. Its IUPAC name is 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoic acid
• PubChem CID: 11409839
• Molecular Formula: C25H23N5O6S
• Molecular Weight: 521.56 g/mol
• Exact Mass: 521.14
• IUPAC Name: 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoic acid
• SMILES: NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccc(Oc2ccc(/C=C3/SC(=O)NC3=O)cc2)cc1)C(=O)O
• InChI: InChI=1S/C25H23N5O6S/c26-19(11-16-12-27-13-28-16)22(31)29-20(24(33)34)9-14-1-5-17(6-2-14)36-18-7-3-15(4-8-18)10-21-23(32)30-25(35)37-21/h1-8,10,12-13,19-20H,9,11,26H2,(H,27,28)(H,29,31)(H,33,34)(H,30,32,35)/b21-10+
• InChIKey: NQCFQLROTJJJJL-UFFVCSGVSA-N
• XLogP: 2.21
• TPSA: 176.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.56
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	5
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 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoic acid?

The IUPAC name of 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoic acid (CID 11409839) is 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoic acid?

The canonical SMILES for 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoic acid is NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccc(Oc2ccc(/C=C3/SC(=O)NC3=O)cc2)cc1)C(=O)O.

What is the InChIKey of 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoic acid?

The InChIKey is NQCFQLROTJJJJL-UFFVCSGVSA-N. The full InChI is InChI=1S/C25H23N5O6S/c26-19(11-16-12-27-13-28-16)22(31)29-20(24(33)34)9-14-1-5-17(6-2-14)36-18-7-3-15(4-8-18)10-21-23(32)30-25(35)37-21/h1-8,10,12-13,19-20H,9,11,26H2,(H,27,28)(H,29,31)(H,33,34)(H,30,32,35)/b21-10+.

What are the key properties of 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoic acid?

2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoic acid has a molecular weight of 521.56 g/mol, XLogP of 2.21, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 11409839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).