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

C24H29N3O8S — CID 69342544

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

(2S)-2-amino-2-[[4-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (PubChem CID 69342544) has the molecular formula C24H29N3O8S and a molecular weight of 519.58 g/mol. Its IUPAC name is (2S)-2-amino-2-[[4-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-2-[[4-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
• PubChem CID: 69342544
• Molecular Formula: C24H29N3O8S
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.17
• IUPAC Name: (2S)-2-amino-2-[[4-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
• SMILES: COc1ccc(CN2C(=O)CN(c3ccc(C[C@](N)(C(=O)O)C(=O)OC(C)(C)C)cc3)S2(=O)=O)cc1
• InChI: InChI=1S/C24H29N3O8S/c1-23(2,3)35-22(31)24(25,21(29)30)13-16-5-9-18(10-6-16)26-15-20(28)27(36(26,32)33)14-17-7-11-19(34-4)12-8-17/h5-12H,13-15,25H2,1-4H3,(H,29,30)/t24-/m0/s1
• InChIKey: XCKODDAVHADAJS-DEOSSOPVSA-N
• XLogP: 1.46
• TPSA: 156.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	1.46
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 (2S)-2-amino-2-[[4-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?

The IUPAC name of (2S)-2-amino-2-[[4-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (CID 69342544) is (2S)-2-amino-2-[[4-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

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

The canonical SMILES for (2S)-2-amino-2-[[4-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is COc1ccc(CN2C(=O)CN(c3ccc(C[C@](N)(C(=O)O)C(=O)OC(C)(C)C)cc3)S2(=O)=O)cc1.

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

The InChIKey is XCKODDAVHADAJS-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H29N3O8S/c1-23(2,3)35-22(31)24(25,21(29)30)13-16-5-9-18(10-6-16)26-15-20(28)27(36(26,32)33)14-17-7-11-19(34-4)12-8-17/h5-12H,13-15,25H2,1-4H3,(H,29,30)/t24-/m0/s1.

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

(2S)-2-amino-2-[[4-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid has a molecular weight of 519.58 g/mol, XLogP of 1.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-2-[[4-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 69342544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).