(2S,4R)-9-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid

C19H22BN4O7- — CID 167343784

About (2S,4R)-9-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid

(2S,4R)-9-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid (PubChem CID 167343784) has the molecular formula C19H22BN4O7- and a molecular weight of 429.22 g/mol. Its IUPAC name is (2S,4R)-9-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-9-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
• PubChem CID: 167343784
• Molecular Formula: C19H22BN4O7-
• Molecular Weight: 429.22 g/mol
• Exact Mass: 429.16
• IUPAC Name: (2S,4R)-9-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
• SMILES: N[C@H](Cc1cnc[nH]1)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)[C@@H]2C[C@H]32)C1
• InChI: InChI=1S/C19H22BN4O7/c21-14(3-9-5-22-8-23-9)18(25)24-6-10(7-24)30-15-2-1-11-12-4-13(12)20(28,29)31-17(11)16(15)19(26)27/h1-2,5,8,10,12-14,28-29H,3-4,6-7,21H2,(H,22,23)(H,26,27)/q-1/t12-,13-,14-/m1/s1
• InChIKey: ODHIVRIBJGXZTR-MGPQQGTHSA-N
• XLogP: -0.56
• TPSA: 171.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.22
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	5
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 (2S,4R)-9-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid?

The IUPAC name of (2S,4R)-9-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid (CID 167343784) is (2S,4R)-9-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid.

What is the SMILES notation for (2S,4R)-9-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid?

The canonical SMILES for (2S,4R)-9-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid is N[C@H](Cc1cnc[nH]1)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)[C@@H]2C[C@H]32)C1.

What is the InChIKey of (2S,4R)-9-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid?

The InChIKey is ODHIVRIBJGXZTR-MGPQQGTHSA-N. The full InChI is InChI=1S/C19H22BN4O7/c21-14(3-9-5-22-8-23-9)18(25)24-6-10(7-24)30-15-2-1-11-12-4-13(12)20(28,29)31-17(11)16(15)19(26)27/h1-2,5,8,10,12-14,28-29H,3-4,6-7,21H2,(H,22,23)(H,26,27)/q-1/t12-,13-,14-/m1/s1.

What are the key properties of (2S,4R)-9-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid?

(2S,4R)-9-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid has a molecular weight of 429.22 g/mol, XLogP of -0.56, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-9-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid is sourced from PubChem (CID 167343784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).