[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate

C20H27N3O5S — CID 7428974

About [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate

[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate (PubChem CID 7428974) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate.

Molecular Properties

• Compound Name: [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
• PubChem CID: 7428974
• Molecular Formula: C20H27N3O5S
• Molecular Weight: 421.52 g/mol
• Exact Mass: 421.17
• IUPAC Name: [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
• SMILES: CC(C)[C@@H](C)NC(=O)COC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
• InChI: InChI=1S/C20H27N3O5S/c1-13(2)14(3)21-18(24)12-28-20(25)15-8-10-23(11-9-15)19-16-6-4-5-7-17(16)29(26,27)22-19/h4-7,13-15H,8-12H2,1-3H3,(H,21,24)/t14-/m1/s1
• InChIKey: OMSJPPRUQSSZOU-CQSZACIVSA-N
• XLogP: 1.55
• TPSA: 105.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.52
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?

The IUPAC name of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate (CID 7428974) is [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate.

What is the SMILES notation for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?

The canonical SMILES for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate is CC(C)[C@@H](C)NC(=O)COC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1.

What is the InChIKey of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?

The InChIKey is OMSJPPRUQSSZOU-CQSZACIVSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-13(2)14(3)21-18(24)12-28-20(25)15-8-10-23(11-9-15)19-16-6-4-5-7-17(16)29(26,27)22-19/h4-7,13-15H,8-12H2,1-3H3,(H,21,24)/t14-/m1/s1.

What are the key properties of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?

[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate has a molecular weight of 421.52 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate is sourced from PubChem (CID 7428974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).