(6R)-3-[acetyloxy-[(4-oxo-4-phenylbut-2-enoyl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H18N2O7S — CID 54474407

IUPAC(6R)-3-[acetyloxy-[(4-oxo-4-phenylbut-2-enoyl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OC(NC(=O)C=CC(=O)c1ccccc1)C1=C(C(=O)O)N2C(=O)C[C@H]2SC1
InChIInChI=1S/C20H18N2O7S/c1-11(23)29-19(13-10-30-17-9-16(26)22(17)18(13)20(27)28)21-15(25)8-7-14(24)12-5-3-2-4-6-12/h2-8,17,19H,9-10H2,1H3,(H,21,25)(H,27,28)/t17-,19?/m1/s1
InChIKeyXKNLOOLKLBEVLK-DUSLRRAJSA-N
MW430.44 g/mol
LogP1.07
Rot. Bonds7

About (6R)-3-[acetyloxy-[(4-oxo-4-phenylbut-2-enoyl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[acetyloxy-[(4-oxo-4-phenylbut-2-enoyl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54474407) has the molecular formula C20H18N2O7S and a molecular weight of 430.44 g/mol. Its IUPAC name is (6R)-3-[acetyloxy-[(4-oxo-4-phenylbut-2-enoyl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-[acetyloxy-[(4-oxo-4-phenylbut-2-enoyl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54474407
Molecular FormulaC20H18N2O7S
Molecular Weight430.44 g/mol
Exact Mass430.08
IUPAC Name(6R)-3-[acetyloxy-[(4-oxo-4-phenylbut-2-enoyl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OC(NC(=O)C=CC(=O)c1ccccc1)C1=C(C(=O)O)N2C(=O)C[C@H]2SC1
InChIInChI=1S/C20H18N2O7S/c1-11(23)29-19(13-10-30-17-9-16(26)22(17)18(13)20(27)28)21-15(25)8-7-14(24)12-5-3-2-4-6-12/h2-8,17,19H,9-10H2,1H3,(H,21,25)(H,27,28)/t17-,19?/m1/s1
InChIKeyXKNLOOLKLBEVLK-DUSLRRAJSA-N
XLogP1.07
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6R)-3-[acetyloxy-[(4-oxo-4-phenylbut-2-enoyl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6R)-3-[acetyloxy(formamido)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88626125
(6R)-3-[acetyloxy(isocyano)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88836260
(6R,7S)-3-[acetyloxy-[[2-[2-(aminomethyl)phenyl]acetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57247049
3-[2-(furan-2-yl)-2-oxo-1-sulfinoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 174861390
benzhydryl 3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14525270
3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 77380454
(6S)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22790783
(6R,7S)-3-[acetyloxy-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56621616
(6R,7S)-3-[acetyloxy-[bis(2,2,2-trichloroethyl)phosphanylamino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88799134
(6S)-3-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-oxo-3-phenylmethoxypropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22826766
tert-butyl (6R,7S)-3-[acetyloxy-[(2-amino-2-phenylacetyl)amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 56609539
(6R,7R)-3-[acetyloxy-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88807181

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[acetyloxy-[(4-oxo-4-phenylbut-2-enoyl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-3-[acetyloxy-[(4-oxo-4-phenylbut-2-enoyl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54474407) is (6R)-3-[acetyloxy-[(4-oxo-4-phenylbut-2-enoyl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-3-[acetyloxy-[(4-oxo-4-phenylbut-2-enoyl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-3-[acetyloxy-[(4-oxo-4-phenylbut-2-enoyl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OC(NC(=O)C=CC(=O)c1ccccc1)C1=C(C(=O)O)N2C(=O)C[C@H]2SC1.
What is the InChIKey of (6R)-3-[acetyloxy-[(4-oxo-4-phenylbut-2-enoyl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is XKNLOOLKLBEVLK-DUSLRRAJSA-N. The full InChI is InChI=1S/C20H18N2O7S/c1-11(23)29-19(13-10-30-17-9-16(26)22(17)18(13)20(27)28)21-15(25)8-7-14(24)12-5-3-2-4-6-12/h2-8,17,19H,9-10H2,1H3,(H,21,25)(H,27,28)/t17-,19?/m1/s1.
What are the key properties of (6R)-3-[acetyloxy-[(4-oxo-4-phenylbut-2-enoyl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-3-[acetyloxy-[(4-oxo-4-phenylbut-2-enoyl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 430.44 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[acetyloxy-[(4-oxo-4-phenylbut-2-enoyl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54474407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).