(6R,7S)-3-(acetyloxymethyl)-7-[[(E)-3-[2-[hydroxy(oxido)amino]phenyl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H18N3O8S- — CID 163141358

IUPAC(6R,7S)-3-(acetyloxymethyl)-7-[[(E)-3-[2-[hydroxy(oxido)amino]phenyl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C=C/c3ccccc3N([O-])O)[C@H]2SC1
InChIInChI=1S/C19H18N3O8S/c1-10(23)30-8-12-9-31-18-15(17(25)21(18)16(12)19(26)27)20-14(24)7-6-11-4-2-3-5-13(11)22(28)29/h2-7,15,18,28H,8-9H2,1H3,(H,20,24)(H,26,27)/q-1/b7-6+/t15-,18+/m0/s1
InChIKeyVLTGNQRVOKJVBK-XDWWLABZSA-N
MW448.43 g/mol
LogP0.69
Rot. Bonds7

About (6R,7S)-3-(acetyloxymethyl)-7-[[(E)-3-[2-[hydroxy(oxido)amino]phenyl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-(acetyloxymethyl)-7-[[(E)-3-[2-[hydroxy(oxido)amino]phenyl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 163141358) has the molecular formula C19H18N3O8S- and a molecular weight of 448.43 g/mol. Its IUPAC name is (6R,7S)-3-(acetyloxymethyl)-7-[[(E)-3-[2-[hydroxy(oxido)amino]phenyl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7S)-3-(acetyloxymethyl)-7-[[(E)-3-[2-[hydroxy(oxido)amino]phenyl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID163141358
Molecular FormulaC19H18N3O8S-
Molecular Weight448.43 g/mol
Exact Mass448.08
IUPAC Name(6R,7S)-3-(acetyloxymethyl)-7-[[(E)-3-[2-[hydroxy(oxido)amino]phenyl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C=C/c3ccccc3N([O-])O)[C@H]2SC1
InChIInChI=1S/C19H18N3O8S/c1-10(23)30-8-12-9-31-18-15(17(25)21(18)16(12)19(26)27)20-14(24)7-6-11-4-2-3-5-13(11)22(28)29/h2-7,15,18,28H,8-9H2,1H3,(H,20,24)(H,26,27)/q-1/b7-6+/t15-,18+/m0/s1
InChIKeyVLTGNQRVOKJVBK-XDWWLABZSA-N
XLogP0.69
TPSA159.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6R,7S)-3-(acetyloxymethyl)-7-[[(E)-3-[2-[hydroxy(oxido)amino]phenyl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 11361640
(6R,7R)-3-(acetyloxymethyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14168143
(6S)-7-acetamido-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54497140
sodium;(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173320621
(6R,7R)-3-(acetyloxymethyl)-7-[(2,2-diphenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10226856
(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-sulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154413050
3-(acetyloxymethyl)-7-[(2-methyl-3-phenylprop-2-enoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 72816978
(6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-hydroxyimino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56842860
(6R,7R)-3-(acetyloxymethyl)-7-[(2-fluorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14829540
(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(1-phenylethylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794664
(6S)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22793888
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(1,3-dithiolan-2-ylimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54193402

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-[[(E)-3-[2-[hydroxy(oxido)amino]phenyl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-[[(E)-3-[2-[hydroxy(oxido)amino]phenyl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 163141358) is (6R,7S)-3-(acetyloxymethyl)-7-[[(E)-3-[2-[hydroxy(oxido)amino]phenyl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7S)-3-(acetyloxymethyl)-7-[[(E)-3-[2-[hydroxy(oxido)amino]phenyl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7S)-3-(acetyloxymethyl)-7-[[(E)-3-[2-[hydroxy(oxido)amino]phenyl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C=C/c3ccccc3N([O-])O)[C@H]2SC1.
What is the InChIKey of (6R,7S)-3-(acetyloxymethyl)-7-[[(E)-3-[2-[hydroxy(oxido)amino]phenyl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is VLTGNQRVOKJVBK-XDWWLABZSA-N. The full InChI is InChI=1S/C19H18N3O8S/c1-10(23)30-8-12-9-31-18-15(17(25)21(18)16(12)19(26)27)20-14(24)7-6-11-4-2-3-5-13(11)22(28)29/h2-7,15,18,28H,8-9H2,1H3,(H,20,24)(H,26,27)/q-1/b7-6+/t15-,18+/m0/s1.
What are the key properties of (6R,7S)-3-(acetyloxymethyl)-7-[[(E)-3-[2-[hydroxy(oxido)amino]phenyl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7S)-3-(acetyloxymethyl)-7-[[(E)-3-[2-[hydroxy(oxido)amino]phenyl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 448.43 g/mol, XLogP of 0.69, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-3-(acetyloxymethyl)-7-[[(E)-3-[2-[hydroxy(oxido)amino]phenyl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 163141358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).