[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

C16H19N3O5S — CID 7276511

About [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 7276511) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

• Compound Name: [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
• PubChem CID: 7276511
• Molecular Formula: C16H19N3O5S
• Molecular Weight: 365.41 g/mol
• Exact Mass: 365.10
• IUPAC Name: [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
• SMILES: CC(C)[C@@H](OC(=O)C[C@H]1Sc2ccccc2NC1=O)C(=O)NC(N)=O
• InChI: InChI=1S/C16H19N3O5S/c1-8(2)13(15(22)19-16(17)23)24-12(20)7-11-14(21)18-9-5-3-4-6-10(9)25-11/h3-6,8,11,13H,7H2,1-2H3,(H,18,21)(H3,17,19,22,23)/t11-,13-/m1/s1
• InChIKey: SHVNCSFYZXJEDO-DGCLKSJQSA-N
• XLogP: 1.25
• TPSA: 127.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.41
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?

The IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 7276511) is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

What is the SMILES notation for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?

The canonical SMILES for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is CC(C)[C@@H](OC(=O)C[C@H]1Sc2ccccc2NC1=O)C(=O)NC(N)=O.

What is the InChIKey of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?

The InChIKey is SHVNCSFYZXJEDO-DGCLKSJQSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-8(2)13(15(22)19-16(17)23)24-12(20)7-11-14(21)18-9-5-3-4-6-10(9)25-11/h3-6,8,11,13H,7H2,1-2H3,(H,18,21)(H3,17,19,22,23)/t11-,13-/m1/s1.

What are the key properties of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?

[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 365.41 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 7276511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).