sodium (5R,6S)-3-[4-(2-amino-2-oxoethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C17H17N2NaO5 — CID 58844379

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

sodium (5R,6S)-3-[4-(2-amino-2-oxoethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 58844379) has the molecular formula C17H17N2NaO5 and a molecular weight of 352.32 g/mol. Its IUPAC name is sodium (5R,6S)-3-[4-(2-amino-2-oxoethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (5R,6S)-3-[4-(2-amino-2-oxoethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 58844379
• Molecular Formula: C17H17N2NaO5
• Molecular Weight: 352.32 g/mol
• Exact Mass: 352.10
• IUPAC Name: sodium (5R,6S)-3-[4-(2-amino-2-oxoethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc(CC(N)=O)cc3)C[C@H]12.[Na+]
• InChI: InChI=1S/C17H18N2O5.Na/c1-8(20)14-12-7-11(15(17(23)24)19(12)16(14)22)10-4-2-9(3-5-10)6-13(18)21;/h2-5,8,12,14,20H,6-7H2,1H3,(H2,18,21)(H,23,24);/q;+1/p-1/t8-,12-,14-;/m1./s1
• InChIKey: IOJNXSHNACRZJM-JHZNEFRESA-M
• XLogP: -4.21
• TPSA: 123.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.32
LogP ≤ 5	-4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of sodium (5R,6S)-3-[4-(2-amino-2-oxoethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 58844379) is sodium (5R,6S)-3-[4-(2-amino-2-oxoethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

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

The canonical SMILES for sodium (5R,6S)-3-[4-(2-amino-2-oxoethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc(CC(N)=O)cc3)C[C@H]12.[Na+].

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

The InChIKey is IOJNXSHNACRZJM-JHZNEFRESA-M. The full InChI is InChI=1S/C17H18N2O5.Na/c1-8(20)14-12-7-11(15(17(23)24)19(12)16(14)22)10-4-2-9(3-5-10)6-13(18)21;/h2-5,8,12,14,20H,6-7H2,1H3,(H2,18,21)(H,23,24);/q;+1/p-1/t8-,12-,14-;/m1./s1.

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

sodium (5R,6S)-3-[4-(2-amino-2-oxoethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 352.32 g/mol, XLogP of -4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (5R,6S)-3-[4-(2-amino-2-oxoethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 58844379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).