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

C18H20ClN3O6S — CID 54217831

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

(2S,5R)-6-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-6-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54217831) has the molecular formula C18H20ClN3O6S and a molecular weight of 441.89 g/mol. Its IUPAC name is (2S,5R)-6-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-6-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R)-6-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-6-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 54217831
• Molecular Formula: C18H20ClN3O6S
• Molecular Weight: 441.89 g/mol
• Exact Mass: 441.08
• IUPAC Name: (2S,5R)-6-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-6-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: COC(=O)C1(NC(=O)C(N)c2ccc(Cl)cc2)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
• InChI: InChI=1S/C18H20ClN3O6S/c1-17(2)11(13(24)25)22-14(26)18(15(22)29-17,16(27)28-3)21-12(23)10(20)8-4-6-9(19)7-5-8/h4-7,10-11,15H,20H2,1-3H3,(H,21,23)(H,24,25)/t10?,11-,15+,18?/m0/s1
• InChIKey: QALFMVSFKAKOPE-HMBXTLCWSA-N
• XLogP: 0.51
• TPSA: 139.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.89
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,5R)-6-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-6-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54217831) is (2S,5R)-6-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-6-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

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

The canonical SMILES for (2S,5R)-6-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-6-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is COC(=O)C1(NC(=O)C(N)c2ccc(Cl)cc2)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21.

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

The InChIKey is QALFMVSFKAKOPE-HMBXTLCWSA-N. The full InChI is InChI=1S/C18H20ClN3O6S/c1-17(2)11(13(24)25)22-14(26)18(15(22)29-17,16(27)28-3)21-12(23)10(20)8-4-6-9(19)7-5-8/h4-7,10-11,15H,20H2,1-3H3,(H,21,23)(H,24,25)/t10?,11-,15+,18?/m0/s1.

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

(2S,5R)-6-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-6-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 441.89 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-6-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-6-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54217831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).