6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid

C16H21BN2O9 — CID 151005809

About 6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid

6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid (PubChem CID 151005809) has the molecular formula C16H21BN2O9 and a molecular weight of 396.16 g/mol. Its IUPAC name is 6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
• PubChem CID: 151005809
• Molecular Formula: C16H21BN2O9
• Molecular Weight: 396.16 g/mol
• Exact Mass: 396.13
• IUPAC Name: 6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
• SMILES: N[C@H](CC(=O)O)C(=O)N1CC(Oc2ccc(CCB(O)O)c(O)c2C(=O)O)C1
• InChI: InChI=1S/C16H21BN2O9/c18-10(5-12(20)21)15(23)19-6-9(7-19)28-11-2-1-8(3-4-17(26)27)14(22)13(11)16(24)25/h1-2,9-10,22,26-27H,3-7,18H2,(H,20,21)(H,24,25)/t10-/m1/s1
• InChIKey: LVBFYRGQMWOEKH-SNVBAGLBSA-N
• XLogP: -1.50
• TPSA: 190.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.16
LogP ≤ 5	-1.50
H-Bond Donors ≤ 5	6
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 6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid?

The IUPAC name of 6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid (CID 151005809) is 6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid.

What is the SMILES notation for 6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid?

The canonical SMILES for 6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid is N[C@H](CC(=O)O)C(=O)N1CC(Oc2ccc(CCB(O)O)c(O)c2C(=O)O)C1.

What is the InChIKey of 6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid?

The InChIKey is LVBFYRGQMWOEKH-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H21BN2O9/c18-10(5-12(20)21)15(23)19-6-9(7-19)28-11-2-1-8(3-4-17(26)27)14(22)13(11)16(24)25/h1-2,9-10,22,26-27H,3-7,18H2,(H,20,21)(H,24,25)/t10-/m1/s1.

What are the key properties of 6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid?

6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid has a molecular weight of 396.16 g/mol, XLogP of -1.50, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid is sourced from PubChem (CID 151005809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).