(3S)-2-benzyl-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid

C16H22N2O6S — CID 137440099

About (3S)-2-benzyl-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid

(3S)-2-benzyl-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid (PubChem CID 137440099) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is (3S)-2-benzyl-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-benzyl-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid
• PubChem CID: 137440099
• Molecular Formula: C16H22N2O6S
• Molecular Weight: 370.43 g/mol
• Exact Mass: 370.12
• IUPAC Name: (3S)-2-benzyl-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1C[C@@](C)(C(=O)O)N(Cc2ccccc2)S1(=O)=O
• InChI: InChI=1S/C16H22N2O6S/c1-15(2,3)24-14(21)17-11-16(4,13(19)20)18(25(17,22)23)10-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3,(H,19,20)/t16-/m0/s1
• InChIKey: MORZBBULSLBHPW-INIZCTEOSA-N
• XLogP: 1.83
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.43
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzyl-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid?

The IUPAC name of (3S)-2-benzyl-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid (CID 137440099) is (3S)-2-benzyl-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid.

What is the SMILES notation for (3S)-2-benzyl-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid?

The canonical SMILES for (3S)-2-benzyl-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@](C)(C(=O)O)N(Cc2ccccc2)S1(=O)=O.

What is the InChIKey of (3S)-2-benzyl-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid?

The InChIKey is MORZBBULSLBHPW-INIZCTEOSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-15(2,3)24-14(21)17-11-16(4,13(19)20)18(25(17,22)23)10-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3,(H,19,20)/t16-/m0/s1.

What are the key properties of (3S)-2-benzyl-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid?

(3S)-2-benzyl-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid has a molecular weight of 370.43 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-benzyl-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid is sourced from PubChem (CID 137440099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).