(2S,3S)-3-[2-(4-methoxyphenoxy)-2-oxoethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C16H17NO8S — CID 90663392

IUPAC(2S,3S)-3-[2-(4-methoxyphenoxy)-2-oxoethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOc1ccc(OC(=O)C[C@@]2(C)[C@H](C(=O)O)N3C(=O)CC3S2(=O)=O)cc1
InChIInChI=1S/C16H17NO8S/c1-16(8-13(19)25-10-5-3-9(24-2)4-6-10)14(15(20)21)17-11(18)7-12(17)26(16,22)23/h3-6,12,14H,7-8H2,1-2H3,(H,20,21)/t12?,14-,16-/m0/s1
InChIKeyYCAZTWDLYYFZNF-DBQWNMKUSA-N
MW383.38 g/mol
LogP0.19
Rot. Bonds5

About (2S,3S)-3-[2-(4-methoxyphenoxy)-2-oxoethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3S)-3-[2-(4-methoxyphenoxy)-2-oxoethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 90663392) has the molecular formula C16H17NO8S and a molecular weight of 383.38 g/mol. Its IUPAC name is (2S,3S)-3-[2-(4-methoxyphenoxy)-2-oxoethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[2-(4-methoxyphenoxy)-2-oxoethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID90663392
Molecular FormulaC16H17NO8S
Molecular Weight383.38 g/mol
Exact Mass383.07
IUPAC Name(2S,3S)-3-[2-(4-methoxyphenoxy)-2-oxoethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOc1ccc(OC(=O)C[C@@]2(C)[C@H](C(=O)O)N3C(=O)CC3S2(=O)=O)cc1
InChIInChI=1S/C16H17NO8S/c1-16(8-13(19)25-10-5-3-9(24-2)4-6-10)14(15(20)21)17-11(18)7-12(17)26(16,22)23/h3-6,12,14H,7-8H2,1-2H3,(H,20,21)/t12?,14-,16-/m0/s1
InChIKeyYCAZTWDLYYFZNF-DBQWNMKUSA-N
XLogP0.19
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2S,3S)-3-[2-(4-methoxyphenoxy)-2-oxoethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67172806
(2S,3R,5R)-3-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfonylmethyl]-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10574225
(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 134265080
sodium (2S,3S,5R)-3-[(methoxyamino)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23692469
(2S,3S,5R)-3-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 13279764
(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(3-oxo-3-phenylmethoxyprop-1-enyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57083513
(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22873171
bis[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] benzene-1,4-dicarboxylate
CID 70471233
(2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10251614
6-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid
CID 13343977
bis(4-methoxyphenyl) propanedioate
CID 12000137
(2S,3R,5R)-3-methyl-3-[(Z)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 100957500

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[2-(4-methoxyphenoxy)-2-oxoethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[2-(4-methoxyphenoxy)-2-oxoethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 90663392) is (2S,3S)-3-[2-(4-methoxyphenoxy)-2-oxoethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[2-(4-methoxyphenoxy)-2-oxoethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[2-(4-methoxyphenoxy)-2-oxoethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is COc1ccc(OC(=O)C[C@@]2(C)[C@H](C(=O)O)N3C(=O)CC3S2(=O)=O)cc1.
What is the InChIKey of (2S,3S)-3-[2-(4-methoxyphenoxy)-2-oxoethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is YCAZTWDLYYFZNF-DBQWNMKUSA-N. The full InChI is InChI=1S/C16H17NO8S/c1-16(8-13(19)25-10-5-3-9(24-2)4-6-10)14(15(20)21)17-11(18)7-12(17)26(16,22)23/h3-6,12,14H,7-8H2,1-2H3,(H,20,21)/t12?,14-,16-/m0/s1.
What are the key properties of (2S,3S)-3-[2-(4-methoxyphenoxy)-2-oxoethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,3S)-3-[2-(4-methoxyphenoxy)-2-oxoethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 383.38 g/mol, XLogP of 0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[2-(4-methoxyphenoxy)-2-oxoethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 90663392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).