(2R,4S)-9-[1-[2-amino-2-(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 174039270

About (2R,4S)-9-[1-[2-amino-2-(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

(2R,4S)-9-[1-[2-amino-2-(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 174039270) has the molecular formula C19H22BN4O7- and a molecular weight of 429.22 g/mol. Its IUPAC name is (2R,4S)-9-[1-[2-amino-2-(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: (2R,4S)-9-[1-[2-amino-2-(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: 174039270
• Molecular Formula: C19H22BN4O7-
• Molecular Weight: 429.22 g/mol
• Exact Mass: 429.16
• IUPAC Name: (2R,4S)-9-[1-[2-amino-2-(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: CC(N)(C(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)[C@H]2C[C@@H]32)C1)c1cnc[nH]1
• InChI: InChI=1S/C19H22BN4O7/c1-19(21,14-5-22-8-23-14)18(27)24-6-9(7-24)30-13-3-2-10-11-4-12(11)20(28,29)31-16(10)15(13)17(25)26/h2-3,5,8-9,11-12,28-29H,4,6-7,21H2,1H3,(H,22,23)(H,25,26)/q-1/t11-,12-,19?/m0/s1
• InChIKey: KCPJMLWTXLWWIR-MVBRQXBDSA-N
• XLogP: -0.25
• TPSA: 171.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.22
LogP ≤ 5	-0.25
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 (2R,4S)-9-[1-[2-amino-2-(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 (2R,4S)-9-[1-[2-amino-2-(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 174039270) is (2R,4S)-9-[1-[2-amino-2-(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 (2R,4S)-9-[1-[2-amino-2-(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 (2R,4S)-9-[1-[2-amino-2-(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 CC(N)(C(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)[C@H]2C[C@@H]32)C1)c1cnc[nH]1.

What is the InChIKey of (2R,4S)-9-[1-[2-amino-2-(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 KCPJMLWTXLWWIR-MVBRQXBDSA-N. The full InChI is InChI=1S/C19H22BN4O7/c1-19(21,14-5-22-8-23-14)18(27)24-6-9(7-24)30-13-3-2-10-11-4-12(11)20(28,29)31-16(10)15(13)17(25)26/h2-3,5,8-9,11-12,28-29H,4,6-7,21H2,1H3,(H,22,23)(H,25,26)/q-1/t11-,12-,19?/m0/s1.

What are the key properties of (2R,4S)-9-[1-[2-amino-2-(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?

(2R,4S)-9-[1-[2-amino-2-(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 -0.25, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-9-[1-[2-amino-2-(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 174039270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).