2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid

C28H27N3O6S — CID 11272582

About 2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid

2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 11272582) has the molecular formula C28H27N3O6S and a molecular weight of 533.61 g/mol. Its IUPAC name is 2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 11272582
• Molecular Formula: C28H27N3O6S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.16
• IUPAC Name: 2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid
• SMILES: NC(Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)cc1)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C28H27N3O6S/c29-22(25(32)30-23(27(34)35)15-17-4-2-1-3-5-17)14-18-6-10-20(11-7-18)37-21-12-8-19(9-13-21)16-24-26(33)31-28(36)38-24/h1-13,22-24H,14-16,29H2,(H,30,32)(H,34,35)(H,31,33,36)
• InChIKey: JWISKNCTXOXYEB-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 147.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid (CID 11272582) is 2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid.

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

The canonical SMILES for 2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid is NC(Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)cc1)C(=O)NC(Cc1ccccc1)C(=O)O.

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

The InChIKey is JWISKNCTXOXYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O6S/c29-22(25(32)30-23(27(34)35)15-17-4-2-1-3-5-17)14-18-6-10-20(11-7-18)37-21-12-8-19(9-13-21)16-24-26(33)31-28(36)38-24/h1-13,22-24H,14-16,29H2,(H,30,32)(H,34,35)(H,31,33,36).

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

2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 533.61 g/mol, XLogP of 3.05, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11272582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).