6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid

C17H23BN2O8 — CID 163677364

About 6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid

6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid (PubChem CID 163677364) has the molecular formula C17H23BN2O8 and a molecular weight of 394.19 g/mol. Its IUPAC name is 6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid
• PubChem CID: 163677364
• Molecular Formula: C17H23BN2O8
• Molecular Weight: 394.19 g/mol
• Exact Mass: 394.15
• IUPAC Name: 6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid
• SMILES: CB(O)CCc1ccc(OC2CN(C(=O)C[C@@H](N)C(=O)O)C2)c(C(=O)O)c1O
• InChI: InChI=1S/C17H23BN2O8/c1-18(27)5-4-9-2-3-12(14(15(9)22)17(25)26)28-10-7-20(8-10)13(21)6-11(19)16(23)24/h2-3,10-11,22,27H,4-8,19H2,1H3,(H,23,24)(H,25,26)/t11-/m1/s1
• InChIKey: JHVMYAJDEKREHO-LLVKDONJSA-N
• XLogP: -0.36
• TPSA: 170.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.19
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	5
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 6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid?

The IUPAC name of 6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid (CID 163677364) is 6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid.

What is the SMILES notation for 6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid?

The canonical SMILES for 6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid is CB(O)CCc1ccc(OC2CN(C(=O)C[C@@H](N)C(=O)O)C2)c(C(=O)O)c1O.

What is the InChIKey of 6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid?

The InChIKey is JHVMYAJDEKREHO-LLVKDONJSA-N. The full InChI is InChI=1S/C17H23BN2O8/c1-18(27)5-4-9-2-3-12(14(15(9)22)17(25)26)28-10-7-20(8-10)13(21)6-11(19)16(23)24/h2-3,10-11,22,27H,4-8,19H2,1H3,(H,23,24)(H,25,26)/t11-/m1/s1.

What are the key properties of 6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid?

6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid has a molecular weight of 394.19 g/mol, XLogP of -0.36, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid is sourced from PubChem (CID 163677364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).