(6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H24ClN3O6 — CID 22820528

About (6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22820528) has the molecular formula C21H24ClN3O6 and a molecular weight of 449.89 g/mol. Its IUPAC name is (6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22820528
• Molecular Formula: C21H24ClN3O6
• Molecular Weight: 449.89 g/mol
• Exact Mass: 449.14
• IUPAC Name: (6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@@H]12)c1ccccc1
• InChI: InChI=1S/C21H24ClN3O6/c1-21(2,3)31-20(30)24-14(11-7-5-4-6-8-11)17(26)23-15-13-10-9-12(22)16(19(28)29)25(13)18(15)27/h4-8,13-15H,9-10H2,1-3H3,(H,23,26)(H,24,30)(H,28,29)/t13-,14?,15-/m0/s1
• InChIKey: HFHWYIDZMREWBQ-LWEDLAQUSA-N
• XLogP: 2.28
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.89
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22820528) is (6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(C)OC(=O)NC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@@H]12)c1ccccc1.

What is the InChIKey of (6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is HFHWYIDZMREWBQ-LWEDLAQUSA-N. The full InChI is InChI=1S/C21H24ClN3O6/c1-21(2,3)31-20(30)24-14(11-7-5-4-6-8-11)17(26)23-15-13-10-9-12(22)16(19(28)29)25(13)18(15)27/h4-8,13-15H,9-10H2,1-3H3,(H,23,26)(H,24,30)(H,28,29)/t13-,14?,15-/m0/s1.

What are the key properties of (6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 449.89 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22820528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).