(2R)-2-amino-N-[(6S)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetamide

C17H19N3O4S — CID 54267663

IUPAC(2R)-2-amino-N-[(6S)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetamide
SMILESC=CC1=CN2C(=O)C(NC(=O)[C@H](N)c3ccc(CO)c(O)c3)[C@@H]2SC1
InChIInChI=1S/C17H19N3O4S/c1-2-9-6-20-16(24)14(17(20)25-8-9)19-15(23)13(18)10-3-4-11(7-21)12(22)5-10/h2-6,13-14,17,21-22H,1,7-8,18H2,(H,19,23)/t13-,14?,17+/m1/s1
InChIKeyRHWUJAWYGNEPBM-HFIQTRLSSA-N
MW361.42 g/mol
LogP0.35
Rot. Bonds5

About (2R)-2-amino-N-[(6S)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetamide

(2R)-2-amino-N-[(6S)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetamide (PubChem CID 54267663) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is (2R)-2-amino-N-[(6S)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(6S)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetamide
PubChem CID54267663
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name(2R)-2-amino-N-[(6S)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetamide
SMILESC=CC1=CN2C(=O)C(NC(=O)[C@H](N)c3ccc(CO)c(O)c3)[C@@H]2SC1
InChIInChI=1S/C17H19N3O4S/c1-2-9-6-20-16(24)14(17(20)25-8-9)19-15(23)13(18)10-3-4-11(7-21)12(22)5-10/h2-6,13-14,17,21-22H,1,7-8,18H2,(H,19,23)/t13-,14?,17+/m1/s1
InChIKeyRHWUJAWYGNEPBM-HFIQTRLSSA-N
XLogP0.35
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-2-amino-N-[(6S)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetamide with MolForge

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Related Compounds

(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
(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13423166
(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
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
(6R)-7-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70617977
2-amino-N-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylacetamide
CID 70504431
[(6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
CID 70611163
(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
(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
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
(2S,6R,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 125277641
(6R,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[(Z)-but-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70445909

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(6S)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetamide?
The IUPAC name of (2R)-2-amino-N-[(6S)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetamide (CID 54267663) is (2R)-2-amino-N-[(6S)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetamide.
What is the SMILES notation for (2R)-2-amino-N-[(6S)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetamide?
The canonical SMILES for (2R)-2-amino-N-[(6S)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetamide is C=CC1=CN2C(=O)C(NC(=O)[C@H](N)c3ccc(CO)c(O)c3)[C@@H]2SC1.
What is the InChIKey of (2R)-2-amino-N-[(6S)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetamide?
The InChIKey is RHWUJAWYGNEPBM-HFIQTRLSSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-2-9-6-20-16(24)14(17(20)25-8-9)19-15(23)13(18)10-3-4-11(7-21)12(22)5-10/h2-6,13-14,17,21-22H,1,7-8,18H2,(H,19,23)/t13-,14?,17+/m1/s1.
What are the key properties of (2R)-2-amino-N-[(6S)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetamide?
(2R)-2-amino-N-[(6S)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetamide has a molecular weight of 361.42 g/mol, XLogP of 0.35, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(6S)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetamide is sourced from PubChem (CID 54267663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).