(6S,7R)-7-amino-3-[2-(2,5-dihydroxyphenyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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

(6S,7R)-7-amino-3-[2-(2,5-dihydroxyphenyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67873252) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is (6S,7R)-7-amino-3-[2-(2,5-dihydroxyphenyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6S,7R)-7-amino-3-[2-(2,5-dihydroxyphenyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	67873252
Molecular Formula	C15H16N2O5S
Molecular Weight	336.37 g/mol
Exact Mass	336.08
IUPAC Name	(6S,7R)-7-amino-3-[2-(2,5-dihydroxyphenyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	N[C@@H]1C(=O)N2C(C(=O)O)=C(CCc3cc(O)ccc3O)CS[C@@H]12
InChI	InChI=1S/C15H16N2O5S/c16-11-13(20)17-12(15(21)22)8(6-23-14(11)17)2-1-7-5-9(18)3-4-10(7)19/h3-5,11,14,18-19H,1-2,6,16H2,(H,21,22)/t11-,14+/m1/s1
InChIKey	RJRNPIZDRKFUKW-RISCZKNCSA-N
XLogP	0.61
TPSA	124.09 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.37
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (6S,7R)-7-amino-3-[2-(2,5-dihydroxyphenyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67873252) is (6S,7R)-7-amino-3-[2-(2,5-dihydroxyphenyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S,7R)-7-amino-3-[2-(2,5-dihydroxyphenyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N[C@@H]1C(=O)N2C(C(=O)O)=C(CCc3cc(O)ccc3O)CS[C@@H]12.

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

The InChIKey is RJRNPIZDRKFUKW-RISCZKNCSA-N. The full InChI is InChI=1S/C15H16N2O5S/c16-11-13(20)17-12(15(21)22)8(6-23-14(11)17)2-1-7-5-9(18)3-4-10(7)19/h3-5,11,14,18-19H,1-2,6,16H2,(H,21,22)/t11-,14+/m1/s1.

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

(6S,7R)-7-amino-3-[2-(2,5-dihydroxyphenyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 336.37 g/mol, XLogP of 0.61, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-amino-3-[2-(2,5-dihydroxyphenyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67873252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).