sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propoxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C15H20NNaO6S — CID 122174222

About sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propoxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propoxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 122174222) has the molecular formula C15H20NNaO6S and a molecular weight of 365.38 g/mol. Its IUPAC name is sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propoxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propoxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 122174222
• Molecular Formula: C15H20NNaO6S
• Molecular Weight: 365.38 g/mol
• Exact Mass: 365.09
• IUPAC Name: sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propoxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CCCOC(=O)CSC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C.[Na+]
• InChI: InChI=1S/C15H21NO6S.Na/c1-4-5-22-9(18)6-23-13-7(2)11-10(8(3)17)14(19)16(11)12(13)15(20)21;/h7-8,10-11,17H,4-6H2,1-3H3,(H,20,21);/q;+1/p-1/t7-,8-,10-,11-;/m1./s1
• InChIKey: NFVAIYFXOFHGBJ-PIFQMSPBSA-M
• XLogP: -3.50
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.38
LogP ≤ 5	-3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propoxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propoxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 122174222) is sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propoxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propoxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propoxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CCCOC(=O)CSC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C.[Na+].

What is the InChIKey of sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propoxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is NFVAIYFXOFHGBJ-PIFQMSPBSA-M. The full InChI is InChI=1S/C15H21NO6S.Na/c1-4-5-22-9(18)6-23-13-7(2)11-10(8(3)17)14(19)16(11)12(13)15(20)21;/h7-8,10-11,17H,4-6H2,1-3H3,(H,20,21);/q;+1/p-1/t7-,8-,10-,11-;/m1./s1.

What are the key properties of sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propoxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propoxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 365.38 g/mol, XLogP of -3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propoxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 122174222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).