(2S,3R,5R)-3-[[2-[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]-2-oxoethyl]iminomethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C20H21N3O9S — CID 157420723

IUPAC(2S,3R,5R)-3-[[2-[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]-2-oxoethyl]iminomethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@H]1OC(c2cccc(O)c2O)=N[C@@H]1C(=O)C/N=C/[C@@]1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIInChI=1S/C20H21N3O9S/c1-9-15(22-18(32-9)10-4-3-5-11(24)16(10)27)12(25)7-21-8-20(2)17(19(28)29)23-13(26)6-14(23)33(20,30)31/h3-5,8-9,14-15,17,24,27H,6-7H2,1-2H3,(H,28,29)/b21-8+/t9-,14-,15+,17+,20+/m1/s1
InChIKeyBPJGNGUNNCACKE-GZXDKEPPSA-N
MW479.47 g/mol
LogP-0.53
Rot. Bonds6

About (2S,3R,5R)-3-[[2-[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]-2-oxoethyl]iminomethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3R,5R)-3-[[2-[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]-2-oxoethyl]iminomethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 157420723) has the molecular formula C20H21N3O9S and a molecular weight of 479.47 g/mol. Its IUPAC name is (2S,3R,5R)-3-[[2-[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]-2-oxoethyl]iminomethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,5R)-3-[[2-[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]-2-oxoethyl]iminomethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID157420723
Molecular FormulaC20H21N3O9S
Molecular Weight479.47 g/mol
Exact Mass479.10
IUPAC Name(2S,3R,5R)-3-[[2-[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]-2-oxoethyl]iminomethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@H]1OC(c2cccc(O)c2O)=N[C@@H]1C(=O)C/N=C/[C@@]1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIInChI=1S/C20H21N3O9S/c1-9-15(22-18(32-9)10-4-3-5-11(24)16(10)27)12(25)7-21-8-20(2)17(19(28)29)23-13(26)6-14(23)33(20,30)31/h3-5,8-9,14-15,17,24,27H,6-7H2,1-2H3,(H,28,29)/b21-8+/t9-,14-,15+,17+,20+/m1/s1
InChIKeyBPJGNGUNNCACKE-GZXDKEPPSA-N
XLogP-0.53
TPSA183.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.47
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[[2-oxo-2-(2,3,6-trichloro-4,5-dihydroxyphenyl)ethyl]iminomethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 158260716
(2S,3R,5R)-3-[[(3S)-3-[(2-chloro-3,4-dihydroxybenzoyl)amino]-4-methyl-2-oxopentyl]iminomethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 158906589
(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
1-(2,3-dihydroxyphenyl)-9-[(4S)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]nonane-1,9-dione
CID 160989228
sodium 5-[[(Z)-[(2S,3R,5R)-2-carboxy-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methylideneamino]oxymethyl]-1,2-oxazol-3-olate
CID 100957501
(3R)-3-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 146160268
(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-oxobut-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10755699
(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
(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trifluoromethanesulfonate
CID 10838633
(2S,3S,5R)-3-[(Z)-2-(3-methoxy-1,2-oxazol-5-yl)ethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10713791
sodium (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-carboxylate
CID 100957499

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R)-3-[[2-[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]-2-oxoethyl]iminomethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,3R,5R)-3-[[2-[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]-2-oxoethyl]iminomethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 157420723) is (2S,3R,5R)-3-[[2-[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]-2-oxoethyl]iminomethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,5R)-3-[[2-[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]-2-oxoethyl]iminomethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3R,5R)-3-[[2-[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]-2-oxoethyl]iminomethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C[C@H]1OC(c2cccc(O)c2O)=N[C@@H]1C(=O)C/N=C/[C@@]1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O.
What is the InChIKey of (2S,3R,5R)-3-[[2-[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]-2-oxoethyl]iminomethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is BPJGNGUNNCACKE-GZXDKEPPSA-N. The full InChI is InChI=1S/C20H21N3O9S/c1-9-15(22-18(32-9)10-4-3-5-11(24)16(10)27)12(25)7-21-8-20(2)17(19(28)29)23-13(26)6-14(23)33(20,30)31/h3-5,8-9,14-15,17,24,27H,6-7H2,1-2H3,(H,28,29)/b21-8+/t9-,14-,15+,17+,20+/m1/s1.
What are the key properties of (2S,3R,5R)-3-[[2-[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]-2-oxoethyl]iminomethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,3R,5R)-3-[[2-[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]-2-oxoethyl]iminomethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 479.47 g/mol, XLogP of -0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R)-3-[[2-[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]-2-oxoethyl]iminomethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 157420723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).