(4R,5S,6S)-4-(2-aminoethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-2-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C18H24N3O4S+ — CID 67943243

About (4R,5S,6S)-4-(2-aminoethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-2-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-4-(2-aminoethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-2-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67943243) has the molecular formula C18H24N3O4S+ and a molecular weight of 378.47 g/mol. Its IUPAC name is (4R,5S,6S)-4-(2-aminoethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-2-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-4-(2-aminoethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-2-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 67943243
• Molecular Formula: C18H24N3O4S+
• Molecular Weight: 378.47 g/mol
• Exact Mass: 378.15
• IUPAC Name: (4R,5S,6S)-4-(2-aminoethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-2-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCc3cccc[n+]3C)[C@H](CCN)[C@H]12
• InChI: InChI=1S/C18H23N3O4S/c1-10(22)13-14-12(6-7-19)16(15(18(24)25)21(14)17(13)23)26-9-11-5-3-4-8-20(11)2/h3-5,8,10,12-14,22H,6-7,9,19H2,1-2H3/p+1/t10-,12-,13-,14-/m1/s1
• InChIKey: ZXJMGVRRYCNLEK-FMKGYKFTSA-O
• XLogP: 0.23
• TPSA: 107.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.47
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-4-(2-aminoethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-2-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6S)-4-(2-aminoethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-2-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67943243) is (4R,5S,6S)-4-(2-aminoethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-2-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S,6S)-4-(2-aminoethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-2-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6S)-4-(2-aminoethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-2-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCc3cccc[n+]3C)[C@H](CCN)[C@H]12.

What is the InChIKey of (4R,5S,6S)-4-(2-aminoethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-2-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is ZXJMGVRRYCNLEK-FMKGYKFTSA-O. The full InChI is InChI=1S/C18H23N3O4S/c1-10(22)13-14-12(6-7-19)16(15(18(24)25)21(14)17(13)23)26-9-11-5-3-4-8-20(11)2/h3-5,8,10,12-14,22H,6-7,9,19H2,1-2H3/p+1/t10-,12-,13-,14-/m1/s1.

What are the key properties of (4R,5S,6S)-4-(2-aminoethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-2-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6S)-4-(2-aminoethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-2-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 378.47 g/mol, XLogP of 0.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-4-(2-aminoethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-2-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67943243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).