3-[(6R,7R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-[(1S)-1-carboxy-2-phenylethyl]-dimethylazanium

C21H26N3O5S+ — CID 91582928

IUPAC3-[(6R,7R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-[(1S)-1-carboxy-2-phenylethyl]-dimethylazanium
SMILESC[N+](C)(CC=CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H25N3O5S/c1-24(2,15(20(26)27)11-13-7-4-3-5-8-13)10-6-9-14-12-30-19-16(22)18(25)23(19)17(14)21(28)29/h3-9,15-16,19H,10-12,22H2,1-2H3,(H-,26,27,28,29)/p+1/t15-,16+,19+/m0/s1
InChIKeyIATFHYWBHGTTGU-FRQCXROJSA-O
MW432.52 g/mol
LogP0.90
Rot. Bonds8

About 3-[(6R,7R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-[(1S)-1-carboxy-2-phenylethyl]-dimethylazanium

3-[(6R,7R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-[(1S)-1-carboxy-2-phenylethyl]-dimethylazanium (PubChem CID 91582928) has the molecular formula C21H26N3O5S+ and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-[(6R,7R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-[(1S)-1-carboxy-2-phenylethyl]-dimethylazanium.

Molecular Properties

Compound Name3-[(6R,7R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-[(1S)-1-carboxy-2-phenylethyl]-dimethylazanium
PubChem CID91582928
Molecular FormulaC21H26N3O5S+
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC Name3-[(6R,7R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-[(1S)-1-carboxy-2-phenylethyl]-dimethylazanium
SMILESC[N+](C)(CC=CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H25N3O5S/c1-24(2,15(20(26)27)11-13-7-4-3-5-8-13)10-6-9-14-12-30-19-16(22)18(25)23(19)17(14)21(28)29/h3-9,15-16,19H,10-12,22H2,1-2H3,(H-,26,27,28,29)/p+1/t15-,16+,19+/m0/s1
InChIKeyIATFHYWBHGTTGU-FRQCXROJSA-O
XLogP0.90
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[(6R,7R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-[(1S)-1-carboxy-2-phenylethyl]-dimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

(6S)-3-[(E)-3-acetyloxyprop-1-enyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67699056
3-[(6R,7R)-7-amino-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-trimethylazanium
CID 91281473
(7R)-7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90712212
(6R)-7-amino-3-(2-carboxyethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154411452
benzhydryl (6S)-7-amino-3-[(Z)-but-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70445681
(6R,7R)-7-amino-3-[(Z)-4-carbamoyloxybut-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139643831
(6S)-7-amino-3-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22822964
(6S,7R)-7-amino-3-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22884884
(6S,7S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 7280830
(6R,7R)-7-amino-3-[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67719792
(6S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 67860062
(6S)-7-amino-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22800941

Frequently Asked Questions

What is the IUPAC name of 3-[(6R,7R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-[(1S)-1-carboxy-2-phenylethyl]-dimethylazanium?
The IUPAC name of 3-[(6R,7R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-[(1S)-1-carboxy-2-phenylethyl]-dimethylazanium (CID 91582928) is 3-[(6R,7R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-[(1S)-1-carboxy-2-phenylethyl]-dimethylazanium.
What is the SMILES notation for 3-[(6R,7R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-[(1S)-1-carboxy-2-phenylethyl]-dimethylazanium?
The canonical SMILES for 3-[(6R,7R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-[(1S)-1-carboxy-2-phenylethyl]-dimethylazanium is C[N+](C)(CC=CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-[(6R,7R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-[(1S)-1-carboxy-2-phenylethyl]-dimethylazanium?
The InChIKey is IATFHYWBHGTTGU-FRQCXROJSA-O. The full InChI is InChI=1S/C21H25N3O5S/c1-24(2,15(20(26)27)11-13-7-4-3-5-8-13)10-6-9-14-12-30-19-16(22)18(25)23(19)17(14)21(28)29/h3-9,15-16,19H,10-12,22H2,1-2H3,(H-,26,27,28,29)/p+1/t15-,16+,19+/m0/s1.
What are the key properties of 3-[(6R,7R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-[(1S)-1-carboxy-2-phenylethyl]-dimethylazanium?
3-[(6R,7R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-[(1S)-1-carboxy-2-phenylethyl]-dimethylazanium has a molecular weight of 432.52 g/mol, XLogP of 0.90, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R,7R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-[(1S)-1-carboxy-2-phenylethyl]-dimethylazanium is sourced from PubChem (CID 91582928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).