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

C17H18N2O6S — CID 57051575

IUPAC(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@H]1S[C@H]2C(NC(=O)COc3ccccc3)C(=O)N2C(C(=O)O)=C1C
InChIInChI=1S/C17H18N2O6S/c1-9-13(16(22)23)19-14(21)12(15(19)26-17(9)24-2)18-11(20)8-25-10-6-4-3-5-7-10/h3-7,12,15,17H,8H2,1-2H3,(H,18,20)(H,22,23)/t12?,15-,17-/m0/s1
InChIKeyHQQHSXORAUDBAH-GQHGFMKCSA-N
MW378.41 g/mol
LogP0.80
Rot. Bonds6

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

(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57051575) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is (4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID57051575
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@H]1S[C@H]2C(NC(=O)COc3ccccc3)C(=O)N2C(C(=O)O)=C1C
InChIInChI=1S/C17H18N2O6S/c1-9-13(16(22)23)19-14(21)12(15(19)26-17(9)24-2)18-11(20)8-25-10-6-4-3-5-7-10/h3-7,12,15,17H,8H2,1-2H3,(H,18,20)(H,22,23)/t12?,15-,17-/m0/s1
InChIKeyHQQHSXORAUDBAH-GQHGFMKCSA-N
XLogP0.80
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57265891
methyl (1R,3R,4R)-11-hydroxy-10-methyl-5-oxo-4-[(2-phenoxyacetyl)amino]-2-thia-6-azatricyclo[6.3.0.03,6]undeca-7,9-diene-7-carboxylate
CID 10454571
(6S)-4-(chloromethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57108103
(6S,7S)-3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22825961
benzhydryl (4S,6R,7S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12774965
(6R)-4-(acetyloxymethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154413000
(4E,6R)-4-(acetyloxymethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70541833
methyl (5R,6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70548710
3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13228420
(6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13228421
3-dimethoxyphosphoryl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 19912855
(6R,7R)-3-(formyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13365389

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57051575) is (4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@H]1S[C@H]2C(NC(=O)COc3ccccc3)C(=O)N2C(C(=O)O)=C1C.
What is the InChIKey of (4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is HQQHSXORAUDBAH-GQHGFMKCSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-9-13(16(22)23)19-14(21)12(15(19)26-17(9)24-2)18-11(20)8-25-10-6-4-3-5-7-10/h3-7,12,15,17H,8H2,1-2H3,(H,18,20)(H,22,23)/t12?,15-,17-/m0/s1.
What are the key properties of (4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 378.41 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57051575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).