(6R,7R)-3-(3-carboxypropanoyloxymethyl)-8-oxo-7-[[2-(2-sulfophenyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6R,7R)-3-(3-carboxypropanoyloxymethyl)-8-oxo-7-[[2-(2-sulfophenyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(3-carboxypropanoyloxymethyl)-8-oxo-7-[[2-(2-sulfophenyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88745703) has the molecular formula C20H20N2O11S2 and a molecular weight of 528.52 g/mol. Its IUPAC name is (6R,7R)-3-(3-carboxypropanoyloxymethyl)-8-oxo-7-[[2-(2-sulfophenyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6R,7R)-3-(3-carboxypropanoyloxymethyl)-8-oxo-7-[[2-(2-sulfophenyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	88745703
Molecular Formula	C20H20N2O11S2
Molecular Weight	528.52 g/mol
Exact Mass	528.05
IUPAC Name	(6R,7R)-3-(3-carboxypropanoyloxymethyl)-8-oxo-7-[[2-(2-sulfophenyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	O=C(O)CCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3S(=O)(=O)O)[C@H]2SC1
InChI	InChI=1S/C20H20N2O11S2/c23-13(7-10-3-1-2-4-12(10)35(30,31)32)21-16-18(27)22-17(20(28)29)11(9-34-19(16)22)8-33-15(26)6-5-14(24)25/h1-4,16,19H,5-9H2,(H,21,23)(H,24,25)(H,28,29)(H,30,31,32)/t16-,19-/m1/s1
InChIKey	SXCQWUYPENGTQW-VQIMIIECSA-N
XLogP	-0.38
TPSA	204.68 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.52
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(3-carboxypropanoyloxymethyl)-8-oxo-7-[[2-(2-sulfophenyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-(3-carboxypropanoyloxymethyl)-8-oxo-7-[[2-(2-sulfophenyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88745703) is (6R,7R)-3-(3-carboxypropanoyloxymethyl)-8-oxo-7-[[2-(2-sulfophenyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-(3-carboxypropanoyloxymethyl)-8-oxo-7-[[2-(2-sulfophenyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-(3-carboxypropanoyloxymethyl)-8-oxo-7-[[2-(2-sulfophenyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)CCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3S(=O)(=O)O)[C@H]2SC1.

What is the InChIKey of (6R,7R)-3-(3-carboxypropanoyloxymethyl)-8-oxo-7-[[2-(2-sulfophenyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is SXCQWUYPENGTQW-VQIMIIECSA-N. The full InChI is InChI=1S/C20H20N2O11S2/c23-13(7-10-3-1-2-4-12(10)35(30,31)32)21-16-18(27)22-17(20(28)29)11(9-34-19(16)22)8-33-15(26)6-5-14(24)25/h1-4,16,19H,5-9H2,(H,21,23)(H,24,25)(H,28,29)(H,30,31,32)/t16-,19-/m1/s1.

What are the key properties of (6R,7R)-3-(3-carboxypropanoyloxymethyl)-8-oxo-7-[[2-(2-sulfophenyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-(3-carboxypropanoyloxymethyl)-8-oxo-7-[[2-(2-sulfophenyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 528.52 g/mol, XLogP of -0.38, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(3-carboxypropanoyloxymethyl)-8-oxo-7-[[2-(2-sulfophenyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88745703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).