7-[[2-amino-2-[4-hydroxy-3-(methylsulfanylmethyl)phenyl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H21N3O5S2 — CID 23329784

IUPAC7-[[2-amino-2-[4-hydroxy-3-(methylsulfanylmethyl)phenyl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCSCc1cc(C(N)C(=O)NC2C(=O)N3C(C(=O)O)=C(C)CSC23)ccc1O
InChIInChI=1S/C18H21N3O5S2/c1-8-6-28-17-13(16(24)21(17)14(8)18(25)26)20-15(23)12(19)9-3-4-11(22)10(5-9)7-27-2/h3-5,12-13,17,22H,6-7,19H2,1-2H3,(H,20,23)(H,25,26)
InChIKeyDIWFKAUJKGRIAV-UHFFFAOYSA-N
MW423.52 g/mol
LogP1.01
Rot. Bonds6

About 7-[[2-amino-2-[4-hydroxy-3-(methylsulfanylmethyl)phenyl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[2-amino-2-[4-hydroxy-3-(methylsulfanylmethyl)phenyl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 23329784) has the molecular formula C18H21N3O5S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 7-[[2-amino-2-[4-hydroxy-3-(methylsulfanylmethyl)phenyl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name7-[[2-amino-2-[4-hydroxy-3-(methylsulfanylmethyl)phenyl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID23329784
Molecular FormulaC18H21N3O5S2
Molecular Weight423.52 g/mol
Exact Mass423.09
IUPAC Name7-[[2-amino-2-[4-hydroxy-3-(methylsulfanylmethyl)phenyl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCSCc1cc(C(N)C(=O)NC2C(=O)N3C(C(=O)O)=C(C)CSC23)ccc1O
InChIInChI=1S/C18H21N3O5S2/c1-8-6-28-17-13(16(24)21(17)14(8)18(25)26)20-15(23)12(19)9-3-4-11(22)10(5-9)7-27-2/h3-5,12-13,17,22H,6-7,19H2,1-2H3,(H,20,23)(H,25,26)
InChIKeyDIWFKAUJKGRIAV-UHFFFAOYSA-N
XLogP1.01
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 7-[[2-amino-2-[4-hydroxy-3-(methylsulfanylmethyl)phenyl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

7-[[2-amino-2-[4-hydroxy-3-(methylsulfanylmethyl)phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 23329788
(6R,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate
CID 5282501
(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
(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
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
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
(6S,7R)-7-[(2-amino-2-phenylacetyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22796693
(6S)-7-[[(2R)-2-amino-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54123928
7-[[2-amino-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154207322
sodium (6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 91618183
(6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-but-2-enyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54423370
(6R)-7-[[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70504347

Frequently Asked Questions

What is the IUPAC name of 7-[[2-amino-2-[4-hydroxy-3-(methylsulfanylmethyl)phenyl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 7-[[2-amino-2-[4-hydroxy-3-(methylsulfanylmethyl)phenyl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 23329784) is 7-[[2-amino-2-[4-hydroxy-3-(methylsulfanylmethyl)phenyl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 7-[[2-amino-2-[4-hydroxy-3-(methylsulfanylmethyl)phenyl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 7-[[2-amino-2-[4-hydroxy-3-(methylsulfanylmethyl)phenyl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CSCc1cc(C(N)C(=O)NC2C(=O)N3C(C(=O)O)=C(C)CSC23)ccc1O.
What is the InChIKey of 7-[[2-amino-2-[4-hydroxy-3-(methylsulfanylmethyl)phenyl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is DIWFKAUJKGRIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S2/c1-8-6-28-17-13(16(24)21(17)14(8)18(25)26)20-15(23)12(19)9-3-4-11(22)10(5-9)7-27-2/h3-5,12-13,17,22H,6-7,19H2,1-2H3,(H,20,23)(H,25,26).
What are the key properties of 7-[[2-amino-2-[4-hydroxy-3-(methylsulfanylmethyl)phenyl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
7-[[2-amino-2-[4-hydroxy-3-(methylsulfanylmethyl)phenyl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 423.52 g/mol, XLogP of 1.01, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-amino-2-[4-hydroxy-3-(methylsulfanylmethyl)phenyl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 23329784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).