(6R)-3-acetamido-7-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6R)-3-acetamido-7-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-acetamido-7-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70636038) has the molecular formula C22H25N3O7S and a molecular weight of 475.52 g/mol. Its IUPAC name is (6R)-3-acetamido-7-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6R)-3-acetamido-7-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	70636038
Molecular Formula	C22H25N3O7S
Molecular Weight	475.52 g/mol
Exact Mass	475.14
IUPAC Name	(6R)-3-acetamido-7-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	CC(=O)NC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C(=O)OC(C)(C)C)c3ccccc3)[C@H]2SC1
InChI	InChI=1S/C22H25N3O7S/c1-11(26)23-13-10-33-19-15(18(28)25(19)16(13)20(29)30)24-17(27)14(12-8-6-5-7-9-12)21(31)32-22(2,3)4/h5-9,14-15,19H,10H2,1-4H3,(H,23,26)(H,24,27)(H,29,30)/t14?,15?,19-/m1/s1
InChIKey	MIPZISNAHFMZNN-JFIBYHEFSA-N
XLogP	0.94
TPSA	142.11 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.52
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6R)-3-acetamido-7-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-acetamido-7-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70636038) is (6R)-3-acetamido-7-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-acetamido-7-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-acetamido-7-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)NC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C(=O)OC(C)(C)C)c3ccccc3)[C@H]2SC1.

What is the InChIKey of (6R)-3-acetamido-7-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MIPZISNAHFMZNN-JFIBYHEFSA-N. The full InChI is InChI=1S/C22H25N3O7S/c1-11(26)23-13-10-33-19-15(18(28)25(19)16(13)20(29)30)24-17(27)14(12-8-6-5-7-9-12)21(31)32-22(2,3)4/h5-9,14-15,19H,10H2,1-4H3,(H,23,26)(H,24,27)(H,29,30)/t14?,15?,19-/m1/s1.

What are the key properties of (6R)-3-acetamido-7-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-acetamido-7-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 475.52 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-acetamido-7-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70636038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).