2-[amino-[3-[[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

C25H31N3O8S — CID 67140160

About 2-[amino-[3-[[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

2-[amino-[3-[[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (PubChem CID 67140160) has the molecular formula C25H31N3O8S and a molecular weight of 533.60 g/mol. Its IUPAC name is 2-[amino-[3-[[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 2-[amino-[3-[[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
• PubChem CID: 67140160
• Molecular Formula: C25H31N3O8S
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.18
• IUPAC Name: 2-[amino-[3-[[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
• SMILES: COc1ccc(CN2C(=O)CN(Cc3cccc(C(N)C(C(=O)O)C(=O)OC(C)(C)C)c3)S2(=O)=O)cc1
• InChI: InChI=1S/C25H31N3O8S/c1-25(2,3)36-24(32)21(23(30)31)22(26)18-7-5-6-17(12-18)13-27-15-20(29)28(37(27,33)34)14-16-8-10-19(35-4)11-9-16/h5-12,21-22H,13-15,26H2,1-4H3,(H,30,31)
• InChIKey: KURXBGOUYIJJCI-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 156.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[3-[[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?

The IUPAC name of 2-[amino-[3-[[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (CID 67140160) is 2-[amino-[3-[[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

What is the SMILES notation for 2-[amino-[3-[[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?

The canonical SMILES for 2-[amino-[3-[[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is COc1ccc(CN2C(=O)CN(Cc3cccc(C(N)C(C(=O)O)C(=O)OC(C)(C)C)c3)S2(=O)=O)cc1.

What is the InChIKey of 2-[amino-[3-[[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?

The InChIKey is KURXBGOUYIJJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O8S/c1-25(2,3)36-24(32)21(23(30)31)22(26)18-7-5-6-17(12-18)13-27-15-20(29)28(37(27,33)34)14-16-8-10-19(35-4)11-9-16/h5-12,21-22H,13-15,26H2,1-4H3,(H,30,31).

What are the key properties of 2-[amino-[3-[[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?

2-[amino-[3-[[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid has a molecular weight of 533.60 g/mol, XLogP of 1.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[amino-[3-[[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 67140160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).