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

C19H20N2O6S — CID 155517400

IUPAC(6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccc(C)cc3)[C@H]2SC1
InChIInChI=1S/C19H20N2O6S/c1-10-3-5-12(6-4-10)7-14(23)20-15-17(24)21-16(19(25)26)13(8-27-11(2)22)9-28-18(15)21/h3-6,15,18H,7-9H2,1-2H3,(H,20,23)(H,25,26)/t15-,18-/m1/s1
InChIKeyDWCOPRFAFBXRHN-CRAIPNDOSA-N
MW404.44 g/mol
LogP0.84
Rot. Bonds6

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

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 155517400) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID155517400
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name(6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccc(C)cc3)[C@H]2SC1
InChIInChI=1S/C19H20N2O6S/c1-10-3-5-12(6-4-10)7-14(23)20-15-17(24)21-16(19(25)26)13(8-27-11(2)22)9-28-18(15)21/h3-6,15,18H,7-9H2,1-2H3,(H,20,23)(H,25,26)/t15-,18-/m1/s1
InChIKeyDWCOPRFAFBXRHN-CRAIPNDOSA-N
XLogP0.84
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 155517400) is (6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccc(C)cc3)[C@H]2SC1.
What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is DWCOPRFAFBXRHN-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-10-3-5-12(6-4-10)7-14(23)20-15-17(24)21-16(19(25)26)13(8-27-11(2)22)9-28-18(15)21/h3-6,15,18H,7-9H2,1-2H3,(H,20,23)(H,25,26)/t15-,18-/m1/s1.
What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 404.44 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 155517400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).