(6R,7R)-7-amino-3-[(3-carboxy-4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H14N2O6S — CID 15679270

About (6R,7R)-7-amino-3-[(3-carboxy-4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-amino-3-[(3-carboxy-4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 15679270) has the molecular formula C15H14N2O6S and a molecular weight of 350.35 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-[(3-carboxy-4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-amino-3-[(3-carboxy-4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 15679270
• Molecular Formula: C15H14N2O6S
• Molecular Weight: 350.35 g/mol
• Exact Mass: 350.06
• IUPAC Name: (6R,7R)-7-amino-3-[(3-carboxy-4-hydroxyphenyl)methyl]-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(Cc3ccc(O)c(C(=O)O)c3)CS[C@H]12
• InChI: InChI=1S/C15H14N2O6S/c16-10-12(19)17-11(15(22)23)7(5-24-13(10)17)3-6-1-2-9(18)8(4-6)14(20)21/h1-2,4,10,13,18H,3,5,16H2,(H,20,21)(H,22,23)/t10-,13-/m1/s1
• InChIKey: QDESRINJYBOEBG-ZWNOBZJWSA-N
• XLogP: 0.21
• TPSA: 141.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.35
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-3-[(3-carboxy-4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-amino-3-[(3-carboxy-4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 15679270) is (6R,7R)-7-amino-3-[(3-carboxy-4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-amino-3-[(3-carboxy-4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-amino-3-[(3-carboxy-4-hydroxyphenyl)methyl]-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(Cc3ccc(O)c(C(=O)O)c3)CS[C@H]12.

What is the InChIKey of (6R,7R)-7-amino-3-[(3-carboxy-4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is QDESRINJYBOEBG-ZWNOBZJWSA-N. The full InChI is InChI=1S/C15H14N2O6S/c16-10-12(19)17-11(15(22)23)7(5-24-13(10)17)3-6-1-2-9(18)8(4-6)14(20)21/h1-2,4,10,13,18H,3,5,16H2,(H,20,21)(H,22,23)/t10-,13-/m1/s1.

What are the key properties of (6R,7R)-7-amino-3-[(3-carboxy-4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-amino-3-[(3-carboxy-4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 350.35 g/mol, XLogP of 0.21, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-amino-3-[(3-carboxy-4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 15679270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).