methyl (6S)-7-[[2-amino-2-(3,5-dimethylphenyl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C18H20ClN3O4S — CID 22819422

IUPACmethyl (6S)-7-[[2-amino-2-(3,5-dimethylphenyl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(Cl)CS[C@H]2C(NC(=O)C(N)c3cc(C)cc(C)c3)C(=O)N12
InChIInChI=1S/C18H20ClN3O4S/c1-8-4-9(2)6-10(5-8)12(20)15(23)21-13-16(24)22-14(18(25)26-3)11(19)7-27-17(13)22/h4-6,12-13,17H,7,20H2,1-3H3,(H,21,23)/t12?,13?,17-/m0/s1
InChIKeyPFOSAUQPFUXHRL-FVKWTLKZSA-N
MW409.90 g/mol
LogP1.33
Rot. Bonds4

About methyl (6S)-7-[[2-amino-2-(3,5-dimethylphenyl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

methyl (6S)-7-[[2-amino-2-(3,5-dimethylphenyl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 22819422) has the molecular formula C18H20ClN3O4S and a molecular weight of 409.90 g/mol. Its IUPAC name is methyl (6S)-7-[[2-amino-2-(3,5-dimethylphenyl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-7-[[2-amino-2-(3,5-dimethylphenyl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID22819422
Molecular FormulaC18H20ClN3O4S
Molecular Weight409.90 g/mol
Exact Mass409.09
IUPAC Namemethyl (6S)-7-[[2-amino-2-(3,5-dimethylphenyl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(Cl)CS[C@H]2C(NC(=O)C(N)c3cc(C)cc(C)c3)C(=O)N12
InChIInChI=1S/C18H20ClN3O4S/c1-8-4-9(2)6-10(5-8)12(20)15(23)21-13-16(24)22-14(18(25)26-3)11(19)7-27-17(13)22/h4-6,12-13,17H,7,20H2,1-3H3,(H,21,23)/t12?,13?,17-/m0/s1
InChIKeyPFOSAUQPFUXHRL-FVKWTLKZSA-N
XLogP1.33
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (6S)-7-[[2-amino-2-(3,5-dimethylphenyl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(6S)-7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22813341
bis((6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);dihydrate
CID 67382637
(6R,7R)-7-[[(2R)-2-amino-2-(2,3,4,5,6-pentadeuteriophenyl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 46780201
(6S)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22802333
(6S,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22796542
methyl (6S)-7-[[2-amino-2-(2,5-dihydroxyphenyl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22819417
(7S)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 2729206
acetic acid;(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70301659
(6R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate;hydrochloride
CID 23623935
sodium;(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173040685
(6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794064
(6R,7R)-7-[(2-amino-2-thiophen-3-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70524849

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-7-[[2-amino-2-(3,5-dimethylphenyl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (6S)-7-[[2-amino-2-(3,5-dimethylphenyl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 22819422) is methyl (6S)-7-[[2-amino-2-(3,5-dimethylphenyl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (6S)-7-[[2-amino-2-(3,5-dimethylphenyl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (6S)-7-[[2-amino-2-(3,5-dimethylphenyl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)C1=C(Cl)CS[C@H]2C(NC(=O)C(N)c3cc(C)cc(C)c3)C(=O)N12.
What is the InChIKey of methyl (6S)-7-[[2-amino-2-(3,5-dimethylphenyl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is PFOSAUQPFUXHRL-FVKWTLKZSA-N. The full InChI is InChI=1S/C18H20ClN3O4S/c1-8-4-9(2)6-10(5-8)12(20)15(23)21-13-16(24)22-14(18(25)26-3)11(19)7-27-17(13)22/h4-6,12-13,17H,7,20H2,1-3H3,(H,21,23)/t12?,13?,17-/m0/s1.
What are the key properties of methyl (6S)-7-[[2-amino-2-(3,5-dimethylphenyl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
methyl (6S)-7-[[2-amino-2-(3,5-dimethylphenyl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 409.90 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-7-[[2-amino-2-(3,5-dimethylphenyl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22819422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).