(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

C19H21N3O5S — CID 70445909

IUPAC(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
SMILESCC/C=C\C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N)c3ccc(O)cc3)[C@H]2SC1
InChIInChI=1S/C19H21N3O5S/c1-2-3-4-11-9-28-18-14(17(25)22(18)15(11)19(26)27)21-16(24)13(20)10-5-7-12(23)8-6-10/h3-8,13-14,18,23H,2,9,20H2,1H3,(H,21,24)(H,26,27)/b4-3-/t13?,14-,18-/m1/s1
InChIKeyNPEJXXXYFMVKTE-VRTLOXOUSA-N
MW403.46 g/mol
LogP1.10
Rot. Bonds6

About (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

(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 (PubChem CID 70445909) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70445909
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name(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
SMILESCC/C=C\C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N)c3ccc(O)cc3)[C@H]2SC1
InChIInChI=1S/C19H21N3O5S/c1-2-3-4-11-9-28-18-14(17(25)22(18)15(11)19(26)27)21-16(24)13(20)10-5-7-12(23)8-6-10/h3-8,13-14,18,23H,2,9,20H2,1H3,(H,21,24)(H,26,27)/b4-3-/t13?,14-,18-/m1/s1
InChIKeyNPEJXXXYFMVKTE-VRTLOXOUSA-N
XLogP1.10
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(6S,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70447050
(6R,7R)-7-[[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 156619438
(6R,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate
CID 87750847
(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,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
(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
(6S)-7-[[2-amino-2-(3-hydroxyphenyl)acetyl]amino]-3-(3-ethoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54036691
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
(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70255616
(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
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC/C=C\C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N)c3ccc(O)cc3)[C@H]2SC1.
What is the InChIKey of (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?
The InChIKey is NPEJXXXYFMVKTE-VRTLOXOUSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-2-3-4-11-9-28-18-14(17(25)22(18)15(11)19(26)27)21-16(24)13(20)10-5-7-12(23)8-6-10/h3-8,13-14,18,23H,2,9,20H2,1H3,(H,21,24)(H,26,27)/b4-3-/t13?,14-,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 403.46 g/mol, XLogP of 1.10, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70445909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).