(5R,6R)-3-[(2S)-2,3-diamino-3-oxopropyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C12H17N3O4S — CID 14782545

About (5R,6R)-3-[(2S)-2,3-diamino-3-oxopropyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6R)-3-[(2S)-2,3-diamino-3-oxopropyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 14782545) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is (5R,6R)-3-[(2S)-2,3-diamino-3-oxopropyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6R)-3-[(2S)-2,3-diamino-3-oxopropyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 14782545
• Molecular Formula: C12H17N3O4S
• Molecular Weight: 299.35 g/mol
• Exact Mass: 299.09
• IUPAC Name: (5R,6R)-3-[(2S)-2,3-diamino-3-oxopropyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC[C@H]1C(=O)N2C(C(=O)O)=C(SC[C@@H](N)C(N)=O)C[C@H]12
• InChI: InChI=1S/C12H17N3O4S/c1-2-5-7-3-8(20-4-6(13)10(14)16)9(12(18)19)15(7)11(5)17/h5-7H,2-4,13H2,1H3,(H2,14,16)(H,18,19)/t5-,6-,7-/m1/s1
• InChIKey: NBWNKFWKKAQAEX-FSDSQADBSA-N
• XLogP: -0.53
• TPSA: 126.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	299.35
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (5R,6R)-3-[(2S)-2,3-diamino-3-oxopropyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 14782545) is (5R,6R)-3-[(2S)-2,3-diamino-3-oxopropyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (5R,6R)-3-[(2S)-2,3-diamino-3-oxopropyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC[C@H]1C(=O)N2C(C(=O)O)=C(SC[C@@H](N)C(N)=O)C[C@H]12.

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

The InChIKey is NBWNKFWKKAQAEX-FSDSQADBSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-2-5-7-3-8(20-4-6(13)10(14)16)9(12(18)19)15(7)11(5)17/h5-7H,2-4,13H2,1H3,(H2,14,16)(H,18,19)/t5-,6-,7-/m1/s1.

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

(5R,6R)-3-[(2S)-2,3-diamino-3-oxopropyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of -0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R)-3-[(2S)-2,3-diamino-3-oxopropyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 14782545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).