(5S)-6-amino-1'-methyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid;bis(4-methylbenzenesulfonic acid)

C25H33N3O9S3 — CID 88770313

About (5S)-6-amino-1'-methyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid;bis(4-methylbenzenesulfonic acid)

(5S)-6-amino-1'-methyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid;bis(4-methylbenzenesulfonic acid) (PubChem CID 88770313) has the molecular formula C25H33N3O9S3 and a molecular weight of 615.75 g/mol. Its IUPAC name is (5S)-6-amino-1'-methyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid;bis(4-methylbenzenesulfonic acid).

Molecular Properties

• Compound Name: (5S)-6-amino-1'-methyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid;bis(4-methylbenzenesulfonic acid)
• PubChem CID: 88770313
• Molecular Formula: C25H33N3O9S3
• Molecular Weight: 615.75 g/mol
• Exact Mass: 615.14
• IUPAC Name: (5S)-6-amino-1'-methyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid;bis(4-methylbenzenesulfonic acid)
• SMILES: CN1CCC2(CC1)S[C@H]1C(N)C(=O)N1C2C(=O)O.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C11H17N3O3S.2C7H8O3S/c1-13-4-2-11(3-5-13)7(10(16)17)14-8(15)6(12)9(14)18-11;2*1-6-2-4-7(5-3-6)11(8,9)10/h6-7,9H,2-5,12H2,1H3,(H,16,17);2*2-5H,1H3,(H,8,9,10)/t6?,7?,9-;;/m0../s1
• InChIKey: PBRGWCLHJRFCNA-BRKHCSGXSA-N
• XLogP: 1.63
• TPSA: 195.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.75
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-6-amino-1'-methyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid;bis(4-methylbenzenesulfonic acid)?

The IUPAC name of (5S)-6-amino-1'-methyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid;bis(4-methylbenzenesulfonic acid) (CID 88770313) is (5S)-6-amino-1'-methyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid;bis(4-methylbenzenesulfonic acid).

What is the SMILES notation for (5S)-6-amino-1'-methyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid;bis(4-methylbenzenesulfonic acid)?

The canonical SMILES for (5S)-6-amino-1'-methyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid;bis(4-methylbenzenesulfonic acid) is CN1CCC2(CC1)S[C@H]1C(N)C(=O)N1C2C(=O)O.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of (5S)-6-amino-1'-methyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid;bis(4-methylbenzenesulfonic acid)?

The InChIKey is PBRGWCLHJRFCNA-BRKHCSGXSA-N. The full InChI is InChI=1S/C11H17N3O3S.2C7H8O3S/c1-13-4-2-11(3-5-13)7(10(16)17)14-8(15)6(12)9(14)18-11;2*1-6-2-4-7(5-3-6)11(8,9)10/h6-7,9H,2-5,12H2,1H3,(H,16,17);2*2-5H,1H3,(H,8,9,10)/t6?,7?,9-;;/m0../s1.

What are the key properties of (5S)-6-amino-1'-methyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid;bis(4-methylbenzenesulfonic acid)?

(5S)-6-amino-1'-methyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid;bis(4-methylbenzenesulfonic acid) has a molecular weight of 615.75 g/mol, XLogP of 1.63, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-6-amino-1'-methyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid;bis(4-methylbenzenesulfonic acid) is sourced from PubChem (CID 88770313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).