benzyl (2S)-3-[3-[4-hydroxy-5-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazol-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C31H35N3O8S — CID 91424119

About benzyl (2S)-3-[3-[4-hydroxy-5-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazol-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

benzyl (2S)-3-[3-[4-hydroxy-5-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazol-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 91424119) has the molecular formula C31H35N3O8S and a molecular weight of 609.70 g/mol. Its IUPAC name is benzyl (2S)-3-[3-[4-hydroxy-5-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazol-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-3-[3-[4-hydroxy-5-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazol-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 91424119
• Molecular Formula: C31H35N3O8S
• Molecular Weight: 609.70 g/mol
• Exact Mass: 609.21
• IUPAC Name: benzyl (2S)-3-[3-[4-hydroxy-5-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazol-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COc1ccc(CN2C(O)=CN(c3cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc4ccccc4)c3)S2(=O)=O)cc1
• InChI: InChI=1S/C31H35N3O8S/c1-31(2,3)42-30(37)32-27(29(36)41-21-23-9-6-5-7-10-23)18-24-11-8-12-25(17-24)33-20-28(35)34(43(33,38)39)19-22-13-15-26(40-4)16-14-22/h5-17,20,27,35H,18-19,21H2,1-4H3,(H,32,37)/t27-/m0/s1
• InChIKey: XIRIWCNUVMQYSQ-MHZLTWQESA-N
• XLogP: 4.80
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.70
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[3-[4-hydroxy-5-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazol-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of benzyl (2S)-3-[3-[4-hydroxy-5-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazol-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 91424119) is benzyl (2S)-3-[3-[4-hydroxy-5-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazol-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for benzyl (2S)-3-[3-[4-hydroxy-5-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazol-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for benzyl (2S)-3-[3-[4-hydroxy-5-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazol-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COc1ccc(CN2C(O)=CN(c3cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc4ccccc4)c3)S2(=O)=O)cc1.

What is the InChIKey of benzyl (2S)-3-[3-[4-hydroxy-5-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazol-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is XIRIWCNUVMQYSQ-MHZLTWQESA-N. The full InChI is InChI=1S/C31H35N3O8S/c1-31(2,3)42-30(37)32-27(29(36)41-21-23-9-6-5-7-10-23)18-24-11-8-12-25(17-24)33-20-28(35)34(43(33,38)39)19-22-13-15-26(40-4)16-14-22/h5-17,20,27,35H,18-19,21H2,1-4H3,(H,32,37)/t27-/m0/s1.

What are the key properties of benzyl (2S)-3-[3-[4-hydroxy-5-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazol-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

benzyl (2S)-3-[3-[4-hydroxy-5-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazol-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 609.70 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-3-[3-[4-hydroxy-5-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazol-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 91424119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).