(2S,5R,6R)-6-[[2-amino-1-(4-hydroxyphenoxy)ethenyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C16H19N3O5S — CID 70612027

About (2S,5R,6R)-6-[[2-amino-1-(4-hydroxyphenoxy)ethenyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[[2-amino-1-(4-hydroxyphenoxy)ethenyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70612027) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[2-amino-1-(4-hydroxyphenoxy)ethenyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6R)-6-[[2-amino-1-(4-hydroxyphenoxy)ethenyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 70612027
• Molecular Formula: C16H19N3O5S
• Molecular Weight: 365.41 g/mol
• Exact Mass: 365.10
• IUPAC Name: (2S,5R,6R)-6-[[2-amino-1-(4-hydroxyphenoxy)ethenyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)S[C@@H]2[C@H](NC(=CN)Oc3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
• InChI: InChI=1S/C16H19N3O5S/c1-16(2)12(15(22)23)19-13(21)11(14(19)25-16)18-10(7-17)24-9-5-3-8(20)4-6-9/h3-7,11-12,14,18,20H,17H2,1-2H3,(H,22,23)/t11-,12+,14-/m1/s1
• InChIKey: UFMRLKMHOSVIGR-MBNYWOFBSA-N
• XLogP: 0.63
• TPSA: 125.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.41
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[2-amino-1-(4-hydroxyphenoxy)ethenyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R,6R)-6-[[2-amino-1-(4-hydroxyphenoxy)ethenyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70612027) is (2S,5R,6R)-6-[[2-amino-1-(4-hydroxyphenoxy)ethenyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5R,6R)-6-[[2-amino-1-(4-hydroxyphenoxy)ethenyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R,6R)-6-[[2-amino-1-(4-hydroxyphenoxy)ethenyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](NC(=CN)Oc3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O.

What is the InChIKey of (2S,5R,6R)-6-[[2-amino-1-(4-hydroxyphenoxy)ethenyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

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

What are the key properties of (2S,5R,6R)-6-[[2-amino-1-(4-hydroxyphenoxy)ethenyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R,6R)-6-[[2-amino-1-(4-hydroxyphenoxy)ethenyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 365.41 g/mol, XLogP of 0.63, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-[[2-amino-1-(4-hydroxyphenoxy)ethenyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70612027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).