(5R,6S)-3-[3-(2-aminoethoxy)-3-oxoprop-1-enyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C14H18N2O6S — CID 57224707

About (5R,6S)-3-[3-(2-aminoethoxy)-3-oxoprop-1-enyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-[3-(2-aminoethoxy)-3-oxoprop-1-enyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 57224707) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is (5R,6S)-3-[3-(2-aminoethoxy)-3-oxoprop-1-enyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-3-[3-(2-aminoethoxy)-3-oxoprop-1-enyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 57224707
• Molecular Formula: C14H18N2O6S
• Molecular Weight: 342.37 g/mol
• Exact Mass: 342.09
• IUPAC Name: (5R,6S)-3-[3-(2-aminoethoxy)-3-oxoprop-1-enyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-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(SC=CC(=O)OCCN)C[C@H]12
• InChI: InChI=1S/C14H18N2O6S/c1-7(17)11-8-6-9(12(14(20)21)16(8)13(11)19)23-5-2-10(18)22-4-3-15/h2,5,7-8,11,17H,3-4,6,15H2,1H3,(H,20,21)/t7-,8-,11-/m1/s1
• InChIKey: YIFHJRQMDVEJGF-SOCHQFKDSA-N
• XLogP: -0.36
• TPSA: 130.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.37
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[3-(2-aminoethoxy)-3-oxoprop-1-enyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6S)-3-[3-(2-aminoethoxy)-3-oxoprop-1-enyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 57224707) is (5R,6S)-3-[3-(2-aminoethoxy)-3-oxoprop-1-enyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6S)-3-[3-(2-aminoethoxy)-3-oxoprop-1-enyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6S)-3-[3-(2-aminoethoxy)-3-oxoprop-1-enyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-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(SC=CC(=O)OCCN)C[C@H]12.

What is the InChIKey of (5R,6S)-3-[3-(2-aminoethoxy)-3-oxoprop-1-enyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is YIFHJRQMDVEJGF-SOCHQFKDSA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-7(17)11-8-6-9(12(14(20)21)16(8)13(11)19)23-5-2-10(18)22-4-3-15/h2,5,7-8,11,17H,3-4,6,15H2,1H3,(H,20,21)/t7-,8-,11-/m1/s1.

What are the key properties of (5R,6S)-3-[3-(2-aminoethoxy)-3-oxoprop-1-enyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R,6S)-3-[3-(2-aminoethoxy)-3-oxoprop-1-enyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 342.37 g/mol, XLogP of -0.36, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-3-[3-(2-aminoethoxy)-3-oxoprop-1-enyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 57224707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).