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(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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(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
SMILESN[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3ccc(O)c(C(=O)O)c3)CS[C@H]12
InChIInChI=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
InChIKeyQDESRINJYBOEBG-ZWNOBZJWSA-N
MW350.35 g/mol
LogP0.21
Rot. Bonds4

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 CID15679270
Molecular FormulaC15H14N2O6S
Molecular Weight350.35 g/mol
Exact Mass350.06
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
SMILESN[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3ccc(O)c(C(=O)O)c3)CS[C@H]12
InChIInChI=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
InChIKeyQDESRINJYBOEBG-ZWNOBZJWSA-N
XLogP0.21
TPSA141.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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).

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