(6R)-3-(2-methylpropanoyl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C24H31N3O7S — CID 70635162

About (6R)-3-(2-methylpropanoyl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-3-(2-methylpropanoyl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70635162) has the molecular formula C24H31N3O7S and a molecular weight of 505.59 g/mol. Its IUPAC name is (6R)-3-(2-methylpropanoyl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-(2-methylpropanoyl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 70635162
• Molecular Formula: C24H31N3O7S
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.19
• IUPAC Name: (6R)-3-(2-methylpropanoyl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CC(C)C(=O)C1(C(=O)O)CS[C@@H]2C(NC(=O)C(NC(=O)OC(C)(C)C)c3ccccc3)C(=O)N2C1
• InChI: InChI=1S/C24H31N3O7S/c1-13(2)17(28)24(21(31)32)11-27-19(30)16(20(27)35-12-24)25-18(29)15(14-9-7-6-8-10-14)26-22(33)34-23(3,4)5/h6-10,13,15-16,20H,11-12H2,1-5H3,(H,25,29)(H,26,33)(H,31,32)/t15?,16?,20-,24?/m1/s1
• InChIKey: XHHVTYSKIZDASR-LDQVRUDXSA-N
• XLogP: 1.95
• TPSA: 142.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	1.95
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 (6R)-3-(2-methylpropanoyl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-3-(2-methylpropanoyl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70635162) is (6R)-3-(2-methylpropanoyl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-3-(2-methylpropanoyl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-3-(2-methylpropanoyl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(C)C(=O)C1(C(=O)O)CS[C@@H]2C(NC(=O)C(NC(=O)OC(C)(C)C)c3ccccc3)C(=O)N2C1.

What is the InChIKey of (6R)-3-(2-methylpropanoyl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is XHHVTYSKIZDASR-LDQVRUDXSA-N. The full InChI is InChI=1S/C24H31N3O7S/c1-13(2)17(28)24(21(31)32)11-27-19(30)16(20(27)35-12-24)25-18(29)15(14-9-7-6-8-10-14)26-22(33)34-23(3,4)5/h6-10,13,15-16,20H,11-12H2,1-5H3,(H,25,29)(H,26,33)(H,31,32)/t15?,16?,20-,24?/m1/s1.

What are the key properties of (6R)-3-(2-methylpropanoyl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-3-(2-methylpropanoyl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 505.59 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-(2-methylpropanoyl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70635162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).