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

C22H24BN4O13PS — CID 166142241

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

(3R)-2-hydroxy-3-[[2-(3-hydroxy-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 166142241) has the molecular formula C22H24BN4O13PS and a molecular weight of 626.30 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-[[2-(3-hydroxy-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-2-hydroxy-3-[[2-(3-hydroxy-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 166142241
• Molecular Formula: C22H24BN4O13PS
• Molecular Weight: 626.30 g/mol
• Exact Mass: 626.09
• IUPAC Name: (3R)-2-hydroxy-3-[[2-(3-hydroxy-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: CS(=O)(=O)N1CCN(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ccc(P(=O)(O)O)c(O)c2)C1=O
• InChI: InChI=1S/C22H24BN4O13PS/c1-42(38,39)27-8-7-26(22(27)33)21(32)25-17(11-5-6-15(14(28)9-11)41(35,36)37)19(29)24-16-10-12-3-2-4-13(20(30)31)18(12)40-23(16)34/h2-6,9,16-17,28,34H,7-8,10H2,1H3,(H,24,29)(H,25,32)(H,30,31)(H2,35,36,37)/t16-,17?/m0/s1
• InChIKey: JIBPNQJXGOIDAY-BHWOMJMDSA-N
• XLogP: -1.52
• TPSA: 260.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.30
LogP ≤ 5	-1.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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-[[2-(3-hydroxy-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-2-hydroxy-3-[[2-(3-hydroxy-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 166142241) is (3R)-2-hydroxy-3-[[2-(3-hydroxy-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

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

The canonical SMILES for (3R)-2-hydroxy-3-[[2-(3-hydroxy-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CS(=O)(=O)N1CCN(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ccc(P(=O)(O)O)c(O)c2)C1=O.

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

The InChIKey is JIBPNQJXGOIDAY-BHWOMJMDSA-N. The full InChI is InChI=1S/C22H24BN4O13PS/c1-42(38,39)27-8-7-26(22(27)33)21(32)25-17(11-5-6-15(14(28)9-11)41(35,36)37)19(29)24-16-10-12-3-2-4-13(20(30)31)18(12)40-23(16)34/h2-6,9,16-17,28,34H,7-8,10H2,1H3,(H,24,29)(H,25,32)(H,30,31)(H2,35,36,37)/t16-,17?/m0/s1.

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

(3R)-2-hydroxy-3-[[2-(3-hydroxy-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 626.30 g/mol, XLogP of -1.52, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-hydroxy-3-[[2-(3-hydroxy-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 166142241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).