2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid

C16H18N6O5S2 — CID 54068741

About 2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid

2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid (PubChem CID 54068741) has the molecular formula C16H18N6O5S2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid
• PubChem CID: 54068741
• Molecular Formula: C16H18N6O5S2
• Molecular Weight: 438.49 g/mol
• Exact Mass: 438.08
• IUPAC Name: 2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid
• SMILES: CC1(C)S[C@H]2C(NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2C1c1nn[nH]n1
• InChI: InChI=1S/C16H18N6O5S2/c1-16(2)11(12-18-20-21-19-12)22-14(24)9(15(22)28-16)17-13(23)10(29(25,26)27)8-6-4-3-5-7-8/h3-7,9-11,15H,1-2H3,(H,17,23)(H,25,26,27)(H,18,19,20,21)/t9?,10?,11?,15-/m0/s1
• InChIKey: MEXAEQSQQUPDRD-MSKRUUSKSA-N
• XLogP: 0.05
• TPSA: 158.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.49
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid?

The IUPAC name of 2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid (CID 54068741) is 2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid.

What is the SMILES notation for 2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid?

The canonical SMILES for 2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid is CC1(C)S[C@H]2C(NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2C1c1nn[nH]n1.

What is the InChIKey of 2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid?

The InChIKey is MEXAEQSQQUPDRD-MSKRUUSKSA-N. The full InChI is InChI=1S/C16H18N6O5S2/c1-16(2)11(12-18-20-21-19-12)22-14(24)9(15(22)28-16)17-13(23)10(29(25,26)27)8-6-4-3-5-7-8/h3-7,9-11,15H,1-2H3,(H,17,23)(H,25,26,27)(H,18,19,20,21)/t9?,10?,11?,15-/m0/s1.

What are the key properties of 2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid?

2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid has a molecular weight of 438.49 g/mol, XLogP of 0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid is sourced from PubChem (CID 54068741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).