disodium;9-[1-[(2R)-2-amino-3-(4-methylphenyl)propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate

C22H25BN2Na2O7 — CID 158337466

About disodium;9-[1-[(2R)-2-amino-3-(4-methylphenyl)propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate

disodium;9-[1-[(2R)-2-amino-3-(4-methylphenyl)propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate (PubChem CID 158337466) has the molecular formula C22H25BN2Na2O7 and a molecular weight of 486.24 g/mol. Its IUPAC name is disodium;9-[1-[(2R)-2-amino-3-(4-methylphenyl)propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate.

Molecular Properties

• Compound Name: disodium;9-[1-[(2R)-2-amino-3-(4-methylphenyl)propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate
• PubChem CID: 158337466
• Molecular Formula: C22H25BN2Na2O7
• Molecular Weight: 486.24 g/mol
• Exact Mass: 486.16
• IUPAC Name: disodium;9-[1-[(2R)-2-amino-3-(4-methylphenyl)propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate
• SMILES: Cc1ccc(C[C@@H](N)C(=O)N2CC(Oc3ccc4c(c3C(=O)[O-])O[B-](O)(O)CC4)C2)cc1.[Na+].[Na+]
• InChI: InChI=1S/C22H26BN2O7.2Na/c1-13-2-4-14(5-3-13)10-17(24)21(26)25-11-16(12-25)31-18-7-6-15-8-9-23(29,30)32-20(15)19(18)22(27)28;;/h2-7,16-17,29-30H,8-12,24H2,1H3,(H,27,28);;/q-1;2*+1/p-1/t17-;;/m1../s1
• InChIKey: CZCRDHMANIIISH-ZEECNFPPSA-M
• XLogP: -6.62
• TPSA: 145.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.24
LogP ≤ 5	-6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;9-[1-[(2R)-2-amino-3-(4-methylphenyl)propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate?

The IUPAC name of disodium;9-[1-[(2R)-2-amino-3-(4-methylphenyl)propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate (CID 158337466) is disodium;9-[1-[(2R)-2-amino-3-(4-methylphenyl)propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate.

What is the SMILES notation for disodium;9-[1-[(2R)-2-amino-3-(4-methylphenyl)propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate?

The canonical SMILES for disodium;9-[1-[(2R)-2-amino-3-(4-methylphenyl)propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate is Cc1ccc(C[C@@H](N)C(=O)N2CC(Oc3ccc4c(c3C(=O)[O-])O[B-](O)(O)CC4)C2)cc1.[Na+].[Na+].

What is the InChIKey of disodium;9-[1-[(2R)-2-amino-3-(4-methylphenyl)propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate?

The InChIKey is CZCRDHMANIIISH-ZEECNFPPSA-M. The full InChI is InChI=1S/C22H26BN2O7.2Na/c1-13-2-4-14(5-3-13)10-17(24)21(26)25-11-16(12-25)31-18-7-6-15-8-9-23(29,30)32-20(15)19(18)22(27)28;;/h2-7,16-17,29-30H,8-12,24H2,1H3,(H,27,28);;/q-1;2*+1/p-1/t17-;;/m1../s1.

What are the key properties of disodium;9-[1-[(2R)-2-amino-3-(4-methylphenyl)propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate?

disodium;9-[1-[(2R)-2-amino-3-(4-methylphenyl)propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate has a molecular weight of 486.24 g/mol, XLogP of -6.62, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;9-[1-[(2R)-2-amino-3-(4-methylphenyl)propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate is sourced from PubChem (CID 158337466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).