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

C20H23N3O5S — CID 10054550

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

(2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-(2-methylprop-2-enoylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 10054550) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is (2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-(2-methylprop-2-enoylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-(2-methylprop-2-enoylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 10054550
• Molecular Formula: C20H23N3O5S
• Molecular Weight: 417.49 g/mol
• Exact Mass: 417.14
• IUPAC Name: (2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-(2-methylprop-2-enoylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: C=C(C)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H23N3O5S/c1-10(2)15(24)21-12(11-8-6-5-7-9-11)16(25)22-13-17(26)23-14(19(27)28)20(3,4)29-18(13)23/h5-9,12-14,18H,1H2,2-4H3,(H,21,24)(H,22,25)(H,27,28)/t12-,13-,14+,18-/m1/s1
• InChIKey: WNBDEIUPFHFGPT-ZUMXRPEOSA-N
• XLogP: 1.05
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.49
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-(2-methylprop-2-enoylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 10054550) is (2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-(2-methylprop-2-enoylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

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

The canonical SMILES for (2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-(2-methylprop-2-enoylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C=C(C)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1.

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

The InChIKey is WNBDEIUPFHFGPT-ZUMXRPEOSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-10(2)15(24)21-12(11-8-6-5-7-9-11)16(25)22-13-17(26)23-14(19(27)28)20(3,4)29-18(13)23/h5-9,12-14,18H,1H2,2-4H3,(H,21,24)(H,22,25)(H,27,28)/t12-,13-,14+,18-/m1/s1.

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

(2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-(2-methylprop-2-enoylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 417.49 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-(2-methylprop-2-enoylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 10054550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).