(2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium

C27H51N3O7S — CID 70469229

About (2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium

(2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium (PubChem CID 70469229) has the molecular formula C27H51N3O7S and a molecular weight of 561.79 g/mol. Its IUPAC name is (2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium.

Molecular Properties

• Compound Name: (2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium
• PubChem CID: 70469229
• Molecular Formula: C27H51N3O7S
• Molecular Weight: 561.79 g/mol
• Exact Mass: 561.34
• IUPAC Name: (2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium
• SMILES: CC1(C)[C@H](C(=O)[O-])N2C(=O)[C@H](COC(=O)CN)[C@H]2S1(=O)=O.CCCC[N+](CCCC)(CCCC)CCCC
• InChI: InChI=1S/C16H36N.C11H16N2O7S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-11(2)7(10(16)17)13-8(15)5(4-20-6(14)3-12)9(13)21(11,18)19/h5-16H2,1-4H3;5,7,9H,3-4,12H2,1-2H3,(H,16,17)/q+1;/p-1/t;5-,7-,9+/m.0/s1
• InChIKey: RRGORXAKNHXKKS-ABOOPVDFSA-M
• XLogP: 1.60
• TPSA: 146.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.79
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium?

The IUPAC name of (2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium (CID 70469229) is (2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium.

What is the SMILES notation for (2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium?

The canonical SMILES for (2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium is CC1(C)[C@H](C(=O)[O-])N2C(=O)[C@H](COC(=O)CN)[C@H]2S1(=O)=O.CCCC[N+](CCCC)(CCCC)CCCC.

What is the InChIKey of (2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium?

The InChIKey is RRGORXAKNHXKKS-ABOOPVDFSA-M. The full InChI is InChI=1S/C16H36N.C11H16N2O7S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-11(2)7(10(16)17)13-8(15)5(4-20-6(14)3-12)9(13)21(11,18)19/h5-16H2,1-4H3;5,7,9H,3-4,12H2,1-2H3,(H,16,17)/q+1;/p-1/t;5-,7-,9+/m.0/s1.

What are the key properties of (2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium?

(2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium has a molecular weight of 561.79 g/mol, XLogP of 1.60, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium is sourced from PubChem (CID 70469229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).