benzyl (2S)-2-amino-3-[4-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]propanoate

C26H27N3O6S — CID 67139049

About benzyl (2S)-2-amino-3-[4-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]propanoate

benzyl (2S)-2-amino-3-[4-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]propanoate (PubChem CID 67139049) has the molecular formula C26H27N3O6S and a molecular weight of 509.58 g/mol. Its IUPAC name is benzyl (2S)-2-amino-3-[4-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-amino-3-[4-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]propanoate
• PubChem CID: 67139049
• Molecular Formula: C26H27N3O6S
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.16
• IUPAC Name: benzyl (2S)-2-amino-3-[4-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]propanoate
• SMILES: COc1ccc(CN2C(=O)CN(c3ccc(C[C@H](N)C(=O)OCc4ccccc4)cc3)S2(=O)=O)cc1
• InChI: InChI=1S/C26H27N3O6S/c1-34-23-13-9-20(10-14-23)16-29-25(30)17-28(36(29,32)33)22-11-7-19(8-12-22)15-24(27)26(31)35-18-21-5-3-2-4-6-21/h2-14,24H,15-18,27H2,1H3/t24-/m0/s1
• InChIKey: IJLMQMVKZCORFC-DEOSSOPVSA-N
• XLogP: 2.40
• TPSA: 119.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-amino-3-[4-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]propanoate?

The IUPAC name of benzyl (2S)-2-amino-3-[4-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]propanoate (CID 67139049) is benzyl (2S)-2-amino-3-[4-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]propanoate.

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

The canonical SMILES for benzyl (2S)-2-amino-3-[4-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]propanoate is COc1ccc(CN2C(=O)CN(c3ccc(C[C@H](N)C(=O)OCc4ccccc4)cc3)S2(=O)=O)cc1.

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

The InChIKey is IJLMQMVKZCORFC-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H27N3O6S/c1-34-23-13-9-20(10-14-23)16-29-25(30)17-28(36(29,32)33)22-11-7-19(8-12-22)15-24(27)26(31)35-18-21-5-3-2-4-6-21/h2-14,24H,15-18,27H2,1H3/t24-/m0/s1.

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

benzyl (2S)-2-amino-3-[4-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]propanoate has a molecular weight of 509.58 g/mol, XLogP of 2.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-amino-3-[4-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]propanoate is sourced from PubChem (CID 67139049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).