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

C18H20N2O5S — CID 90148189

IUPAC(6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOc1ccc(CCC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C)CS[C@H]23)cc1
InChIInChI=1S/C18H20N2O5S/c1-10-9-26-17-14(16(22)20(17)15(10)18(23)24)19-13(21)8-5-11-3-6-12(25-2)7-4-11/h3-4,6-7,14,17H,5,8-9H2,1-2H3,(H,19,21)(H,23,24)/t14-,17-/m1/s1
InChIKeyQVJDPNXVEUTDGJ-RHSMWYFYSA-N
MW376.43 g/mol
LogP1.39
Rot. Bonds6

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

(6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 90148189) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID90148189
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name(6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOc1ccc(CCC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C)CS[C@H]23)cc1
InChIInChI=1S/C18H20N2O5S/c1-10-9-26-17-14(16(22)20(17)15(10)18(23)24)19-13(21)8-5-11-3-6-12(25-2)7-4-11/h3-4,6-7,14,17H,5,8-9H2,1-2H3,(H,19,21)(H,23,24)/t14-,17-/m1/s1
InChIKeyQVJDPNXVEUTDGJ-RHSMWYFYSA-N
XLogP1.39
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 90148189) is (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-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-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COc1ccc(CCC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C)CS[C@H]23)cc1.
What is the InChIKey of (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is QVJDPNXVEUTDGJ-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-10-9-26-17-14(16(22)20(17)15(10)18(23)24)19-13(21)8-5-11-3-6-12(25-2)7-4-11/h3-4,6-7,14,17H,5,8-9H2,1-2H3,(H,19,21)(H,23,24)/t14-,17-/m1/s1.
What are the key properties of (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 376.43 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 90148189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).