6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(1S,2S,3R)-2-borono-3-methylcyclopropyl]-2-hydroxybenzoic acid

C22H33BN4O8 — CID 174039483

About 6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(1S,2S,3R)-2-borono-3-methylcyclopropyl]-2-hydroxybenzoic acid

6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(1S,2S,3R)-2-borono-3-methylcyclopropyl]-2-hydroxybenzoic acid (PubChem CID 174039483) has the molecular formula C22H33BN4O8 and a molecular weight of 492.34 g/mol. Its IUPAC name is 6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(1S,2S,3R)-2-borono-3-methylcyclopropyl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(1S,2S,3R)-2-borono-3-methylcyclopropyl]-2-hydroxybenzoic acid
• PubChem CID: 174039483
• Molecular Formula: C22H33BN4O8
• Molecular Weight: 492.34 g/mol
• Exact Mass: 492.24
• IUPAC Name: 6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(1S,2S,3R)-2-borono-3-methylcyclopropyl]-2-hydroxybenzoic acid
• SMILES: C[C@@H]1[C@H](B(O)O)[C@@H]1c1ccc(OC2CN(CC(C)(N)C(=O)NCC(=O)N(C)C)C2)c(C(=O)O)c1O
• InChI: InChI=1S/C22H33BN4O8/c1-11-16(18(11)23(33)34)13-5-6-14(17(19(13)29)20(30)31)35-12-8-27(9-12)10-22(2,24)21(32)25-7-15(28)26(3)4/h5-6,11-12,16,18,29,33-34H,7-10,24H2,1-4H3,(H,25,32)(H,30,31)/t11-,16-,18-,22?/m0/s1
• InChIKey: JEZSETOXIPZLJT-ISBHBPOQSA-N
• XLogP: -1.35
• TPSA: 185.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.34
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	6
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-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(1S,2S,3R)-2-borono-3-methylcyclopropyl]-2-hydroxybenzoic acid?

The IUPAC name of 6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(1S,2S,3R)-2-borono-3-methylcyclopropyl]-2-hydroxybenzoic acid (CID 174039483) is 6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(1S,2S,3R)-2-borono-3-methylcyclopropyl]-2-hydroxybenzoic acid.

What is the SMILES notation for 6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(1S,2S,3R)-2-borono-3-methylcyclopropyl]-2-hydroxybenzoic acid?

The canonical SMILES for 6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(1S,2S,3R)-2-borono-3-methylcyclopropyl]-2-hydroxybenzoic acid is C[C@@H]1[C@H](B(O)O)[C@@H]1c1ccc(OC2CN(CC(C)(N)C(=O)NCC(=O)N(C)C)C2)c(C(=O)O)c1O.

What is the InChIKey of 6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(1S,2S,3R)-2-borono-3-methylcyclopropyl]-2-hydroxybenzoic acid?

The InChIKey is JEZSETOXIPZLJT-ISBHBPOQSA-N. The full InChI is InChI=1S/C22H33BN4O8/c1-11-16(18(11)23(33)34)13-5-6-14(17(19(13)29)20(30)31)35-12-8-27(9-12)10-22(2,24)21(32)25-7-15(28)26(3)4/h5-6,11-12,16,18,29,33-34H,7-10,24H2,1-4H3,(H,25,32)(H,30,31)/t11-,16-,18-,22?/m0/s1.

What are the key properties of 6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(1S,2S,3R)-2-borono-3-methylcyclopropyl]-2-hydroxybenzoic acid?

6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(1S,2S,3R)-2-borono-3-methylcyclopropyl]-2-hydroxybenzoic acid has a molecular weight of 492.34 g/mol, XLogP of -1.35, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(1S,2S,3R)-2-borono-3-methylcyclopropyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 174039483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).