9-[1-[(2R)-2-amino-5-oxohexanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid

C18H24BN2O8- — CID 159082201

About 9-[1-[(2R)-2-amino-5-oxohexanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid

9-[1-[(2R)-2-amino-5-oxohexanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid (PubChem CID 159082201) has the molecular formula C18H24BN2O8- and a molecular weight of 407.21 g/mol. Its IUPAC name is 9-[1-[(2R)-2-amino-5-oxohexanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid.

Molecular Properties

• Compound Name: 9-[1-[(2R)-2-amino-5-oxohexanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
• PubChem CID: 159082201
• Molecular Formula: C18H24BN2O8-
• Molecular Weight: 407.21 g/mol
• Exact Mass: 407.16
• IUPAC Name: 9-[1-[(2R)-2-amino-5-oxohexanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
• SMILES: CC(=O)CC[C@@H](N)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)CC3)C1
• InChI: InChI=1S/C18H24BN2O8/c1-10(22)2-4-13(20)17(23)21-8-12(9-21)28-14-5-3-11-6-7-19(26,27)29-16(11)15(14)18(24)25/h3,5,12-13,26-27H,2,4,6-9,20H2,1H3,(H,24,25)/q-1/t13-/m1/s1
• InChIKey: KAZPTYDGZNNWDM-CYBMUJFWSA-N
• XLogP: -0.47
• TPSA: 159.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.21
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	4
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 9-[1-[(2R)-2-amino-5-oxohexanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid?

The IUPAC name of 9-[1-[(2R)-2-amino-5-oxohexanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid (CID 159082201) is 9-[1-[(2R)-2-amino-5-oxohexanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid.

What is the SMILES notation for 9-[1-[(2R)-2-amino-5-oxohexanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid?

The canonical SMILES for 9-[1-[(2R)-2-amino-5-oxohexanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid is CC(=O)CC[C@@H](N)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)CC3)C1.

What is the InChIKey of 9-[1-[(2R)-2-amino-5-oxohexanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid?

The InChIKey is KAZPTYDGZNNWDM-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H24BN2O8/c1-10(22)2-4-13(20)17(23)21-8-12(9-21)28-14-5-3-11-6-7-19(26,27)29-16(11)15(14)18(24)25/h3,5,12-13,26-27H,2,4,6-9,20H2,1H3,(H,24,25)/q-1/t13-/m1/s1.

What are the key properties of 9-[1-[(2R)-2-amino-5-oxohexanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid?

9-[1-[(2R)-2-amino-5-oxohexanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid has a molecular weight of 407.21 g/mol, XLogP of -0.47, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[1-[(2R)-2-amino-5-oxohexanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid is sourced from PubChem (CID 159082201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).