(6R)-7-[acetyl-(4-methoxyphenoxy)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C18H22N2O7S — CID 88715964

IUPAC(6R)-7-[acetyl-(4-methoxyphenoxy)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCOCC1(C(=O)O)CS[C@@H]2C(N(Oc3ccc(OC)cc3)C(C)=O)C(=O)N2C1
InChIInChI=1S/C18H22N2O7S/c1-11(21)20(27-13-6-4-12(26-3)5-7-13)14-15(22)19-8-18(9-25-2,17(23)24)10-28-16(14)19/h4-7,14,16H,8-10H2,1-3H3,(H,23,24)/t14?,16-,18?/m1/s1
InChIKeyUMAPJKFJUNCNHY-BFHRDPOASA-N
MW410.45 g/mol
LogP0.84
Rot. Bonds7

About (6R)-7-[acetyl-(4-methoxyphenoxy)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[acetyl-(4-methoxyphenoxy)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88715964) has the molecular formula C18H22N2O7S and a molecular weight of 410.45 g/mol. Its IUPAC name is (6R)-7-[acetyl-(4-methoxyphenoxy)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[acetyl-(4-methoxyphenoxy)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID88715964
Molecular FormulaC18H22N2O7S
Molecular Weight410.45 g/mol
Exact Mass410.11
IUPAC Name(6R)-7-[acetyl-(4-methoxyphenoxy)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCOCC1(C(=O)O)CS[C@@H]2C(N(Oc3ccc(OC)cc3)C(C)=O)C(=O)N2C1
InChIInChI=1S/C18H22N2O7S/c1-11(21)20(27-13-6-4-12(26-3)5-7-13)14-15(22)19-8-18(9-25-2,17(23)24)10-28-16(14)19/h4-7,14,16H,8-10H2,1-3H3,(H,23,24)/t14?,16-,18?/m1/s1
InChIKeyUMAPJKFJUNCNHY-BFHRDPOASA-N
XLogP0.84
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6R)-7-[acetyl(thiophen-2-yl)amino]-3-[(4-methoxyphenyl)methoxycarbonylcarbamoyloxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70568123
(6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride
CID 67768665
(6R)-7-[N-(2-aminoacetyl)-3-(carbamoylamino)anilino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70613650
(6R)-3-(acetyloxymethyl)-7-[[3,3-dichloro-2-(4-methylphenyl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88691652
(6R,7S)-7-[acetyl(phenoxy)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 135856011
(6R)-3-(acetyloxymethyl)-7-(2-methylpropanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70503507
(6R)-3-(acetyloxymethyl)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)-(2-morpholin-4-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70608189
(6R)-7-amino-3-[(3-cyanophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70371165
(6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70357820
(6R)-7-[acetyl(benzenesulfinyl)amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88769302
(6R)-3-acetyl-7-[[2-hydroxy-2-(4-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70635526
(4-methoxyphenyl)methylphosphane;(6R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrobromide
CID 68628081

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[acetyl-(4-methoxyphenoxy)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-[acetyl-(4-methoxyphenoxy)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88715964) is (6R)-7-[acetyl-(4-methoxyphenoxy)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-[acetyl-(4-methoxyphenoxy)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-[acetyl-(4-methoxyphenoxy)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is COCC1(C(=O)O)CS[C@@H]2C(N(Oc3ccc(OC)cc3)C(C)=O)C(=O)N2C1.
What is the InChIKey of (6R)-7-[acetyl-(4-methoxyphenoxy)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is UMAPJKFJUNCNHY-BFHRDPOASA-N. The full InChI is InChI=1S/C18H22N2O7S/c1-11(21)20(27-13-6-4-12(26-3)5-7-13)14-15(22)19-8-18(9-25-2,17(23)24)10-28-16(14)19/h4-7,14,16H,8-10H2,1-3H3,(H,23,24)/t14?,16-,18?/m1/s1.
What are the key properties of (6R)-7-[acetyl-(4-methoxyphenoxy)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-[acetyl-(4-methoxyphenoxy)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 410.45 g/mol, XLogP of 0.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[acetyl-(4-methoxyphenoxy)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88715964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).