7-[1-[2-amino-2-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-2-hydroxy-4-methyl-1,2-benzoxaborinine-8-carboxylic acid

C19H21BN4O6 — CID 174039494

About 7-[1-[2-amino-2-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-2-hydroxy-4-methyl-1,2-benzoxaborinine-8-carboxylic acid

7-[1-[2-amino-2-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-2-hydroxy-4-methyl-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 174039494) has the molecular formula C19H21BN4O6 and a molecular weight of 412.21 g/mol. Its IUPAC name is 7-[1-[2-amino-2-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-2-hydroxy-4-methyl-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: 7-[1-[2-amino-2-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-2-hydroxy-4-methyl-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 174039494
• Molecular Formula: C19H21BN4O6
• Molecular Weight: 412.21 g/mol
• Exact Mass: 412.16
• IUPAC Name: 7-[1-[2-amino-2-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-2-hydroxy-4-methyl-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: CC1=CB(O)Oc2c1ccc(OC1CN(C(=O)C(C)(N)c3cnc[nH]3)C1)c2C(=O)O
• InChI: InChI=1S/C19H21BN4O6/c1-10-5-20(28)30-16-12(10)3-4-13(15(16)17(25)26)29-11-7-24(8-11)18(27)19(2,21)14-6-22-9-23-14/h3-6,9,11,28H,7-8,21H2,1-2H3,(H,22,23)(H,25,26)
• InChIKey: PWVIMSLNXZGGAH-UHFFFAOYSA-N
• XLogP: 0.39
• TPSA: 151.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.21
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[1-[2-amino-2-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-2-hydroxy-4-methyl-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of 7-[1-[2-amino-2-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-2-hydroxy-4-methyl-1,2-benzoxaborinine-8-carboxylic acid (CID 174039494) is 7-[1-[2-amino-2-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-2-hydroxy-4-methyl-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for 7-[1-[2-amino-2-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-2-hydroxy-4-methyl-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for 7-[1-[2-amino-2-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-2-hydroxy-4-methyl-1,2-benzoxaborinine-8-carboxylic acid is CC1=CB(O)Oc2c1ccc(OC1CN(C(=O)C(C)(N)c3cnc[nH]3)C1)c2C(=O)O.

What is the InChIKey of 7-[1-[2-amino-2-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-2-hydroxy-4-methyl-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is PWVIMSLNXZGGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BN4O6/c1-10-5-20(28)30-16-12(10)3-4-13(15(16)17(25)26)29-11-7-24(8-11)18(27)19(2,21)14-6-22-9-23-14/h3-6,9,11,28H,7-8,21H2,1-2H3,(H,22,23)(H,25,26).

What are the key properties of 7-[1-[2-amino-2-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-2-hydroxy-4-methyl-1,2-benzoxaborinine-8-carboxylic acid?

7-[1-[2-amino-2-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-2-hydroxy-4-methyl-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 412.21 g/mol, XLogP of 0.39, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-[2-amino-2-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-2-hydroxy-4-methyl-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 174039494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).