(3R)-2-hydroxy-3-[[(2R)-2-(4-phosphonophenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C22H25BN3O9P — CID 166142496

About (3R)-2-hydroxy-3-[[(2R)-2-(4-phosphonophenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-2-hydroxy-3-[[(2R)-2-(4-phosphonophenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 166142496) has the molecular formula C22H25BN3O9P and a molecular weight of 517.24 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-[[(2R)-2-(4-phosphonophenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-2-hydroxy-3-[[(2R)-2-(4-phosphonophenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 166142496
• Molecular Formula: C22H25BN3O9P
• Molecular Weight: 517.24 g/mol
• Exact Mass: 517.14
• IUPAC Name: (3R)-2-hydroxy-3-[[(2R)-2-(4-phosphonophenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: O=C(O)c1cccc2c1OB(O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCN1)c1ccc(P(=O)(O)O)cc1)C2
• InChI: InChI=1S/C22H25BN3O9P/c27-20(16-5-2-10-24-16)26-18(12-6-8-14(9-7-12)36(32,33)34)21(28)25-17-11-13-3-1-4-15(22(29)30)19(13)35-23(17)31/h1,3-4,6-9,16-18,24,31H,2,5,10-11H2,(H,25,28)(H,26,27)(H,29,30)(H2,32,33,34)/t16-,17-,18+/m0/s1
• InChIKey: LVHHYUIDBSRIOD-OKZBNKHCSA-N
• XLogP: -0.76
• TPSA: 194.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.24
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-2-hydroxy-3-[[(2R)-2-(4-phosphonophenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-2-hydroxy-3-[[(2R)-2-(4-phosphonophenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 166142496) is (3R)-2-hydroxy-3-[[(2R)-2-(4-phosphonophenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-2-hydroxy-3-[[(2R)-2-(4-phosphonophenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-2-hydroxy-3-[[(2R)-2-(4-phosphonophenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(O)c1cccc2c1OB(O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCN1)c1ccc(P(=O)(O)O)cc1)C2.

What is the InChIKey of (3R)-2-hydroxy-3-[[(2R)-2-(4-phosphonophenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is LVHHYUIDBSRIOD-OKZBNKHCSA-N. The full InChI is InChI=1S/C22H25BN3O9P/c27-20(16-5-2-10-24-16)26-18(12-6-8-14(9-7-12)36(32,33)34)21(28)25-17-11-13-3-1-4-15(22(29)30)19(13)35-23(17)31/h1,3-4,6-9,16-18,24,31H,2,5,10-11H2,(H,25,28)(H,26,27)(H,29,30)(H2,32,33,34)/t16-,17-,18+/m0/s1.

What are the key properties of (3R)-2-hydroxy-3-[[(2R)-2-(4-phosphonophenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-2-hydroxy-3-[[(2R)-2-(4-phosphonophenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 517.24 g/mol, XLogP of -0.76, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-hydroxy-3-[[(2R)-2-(4-phosphonophenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 166142496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).