6-[1-[2-amino-3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-(2-boronocyclopropyl)-2-hydroxybenzoic acid

C19H27BN4O8 — CID 156730258

About 6-[1-[2-amino-3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-(2-boronocyclopropyl)-2-hydroxybenzoic acid

6-[1-[2-amino-3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-(2-boronocyclopropyl)-2-hydroxybenzoic acid (PubChem CID 156730258) has the molecular formula C19H27BN4O8 and a molecular weight of 450.26 g/mol. Its IUPAC name is 6-[1-[2-amino-3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-(2-boronocyclopropyl)-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 6-[1-[2-amino-3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-(2-boronocyclopropyl)-2-hydroxybenzoic acid
• PubChem CID: 156730258
• Molecular Formula: C19H27BN4O8
• Molecular Weight: 450.26 g/mol
• Exact Mass: 450.19
• IUPAC Name: 6-[1-[2-amino-3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-(2-boronocyclopropyl)-2-hydroxybenzoic acid
• SMILES: CC(N)(CN1CC(Oc2ccc(C3CC3B(O)O)c(O)c2C(=O)O)C1)C(=O)NCC(N)=O
• InChI: InChI=1S/C19H27BN4O8/c1-19(22,18(29)23-5-14(21)25)8-24-6-9(7-24)32-13-3-2-10(11-4-12(11)20(30)31)16(26)15(13)17(27)28/h2-3,9,11-12,26,30-31H,4-8,22H2,1H3,(H2,21,25)(H,23,29)(H,27,28)
• InChIKey: YJSRXRXUYSPRBK-UHFFFAOYSA-N
• XLogP: -2.20
• TPSA: 208.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.26
LogP ≤ 5	-2.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-amino-3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-(2-boronocyclopropyl)-2-hydroxybenzoic acid?

The IUPAC name of 6-[1-[2-amino-3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-(2-boronocyclopropyl)-2-hydroxybenzoic acid (CID 156730258) is 6-[1-[2-amino-3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-(2-boronocyclopropyl)-2-hydroxybenzoic acid.

What is the SMILES notation for 6-[1-[2-amino-3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-(2-boronocyclopropyl)-2-hydroxybenzoic acid?

The canonical SMILES for 6-[1-[2-amino-3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-(2-boronocyclopropyl)-2-hydroxybenzoic acid is CC(N)(CN1CC(Oc2ccc(C3CC3B(O)O)c(O)c2C(=O)O)C1)C(=O)NCC(N)=O.

What is the InChIKey of 6-[1-[2-amino-3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-(2-boronocyclopropyl)-2-hydroxybenzoic acid?

The InChIKey is YJSRXRXUYSPRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BN4O8/c1-19(22,18(29)23-5-14(21)25)8-24-6-9(7-24)32-13-3-2-10(11-4-12(11)20(30)31)16(26)15(13)17(27)28/h2-3,9,11-12,26,30-31H,4-8,22H2,1H3,(H2,21,25)(H,23,29)(H,27,28).

What are the key properties of 6-[1-[2-amino-3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-(2-boronocyclopropyl)-2-hydroxybenzoic acid?

6-[1-[2-amino-3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-(2-boronocyclopropyl)-2-hydroxybenzoic acid has a molecular weight of 450.26 g/mol, XLogP of -2.20, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[2-amino-3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-(2-boronocyclopropyl)-2-hydroxybenzoic acid is sourced from PubChem (CID 156730258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).