2-hydroxy-3-[[2-[(4-oxo-1H-pyridine-3-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C23H21BN3O10P — CID 174228472

IUPAC2-hydroxy-3-[[2-[(4-oxo-1H-pyridine-3-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OB(O)C(NC(=O)C(NC(=O)c1c[nH]ccc1=O)c1ccc(P(=O)(O)O)cc1)C2
InChIInChI=1S/C23H21BN3O10P/c28-17-8-9-25-11-16(17)21(29)27-19(12-4-6-14(7-5-12)38(34,35)36)22(30)26-18-10-13-2-1-3-15(23(31)32)20(13)37-24(18)33/h1-9,11,18-19,33H,10H2,(H,25,28)(H,26,30)(H,27,29)(H,31,32)(H2,34,35,36)
InChIKeyPTIZVUZKNQNNJP-UHFFFAOYSA-N
MW541.22 g/mol
LogP-0.51
Rot. Bonds7

About 2-hydroxy-3-[[2-[(4-oxo-1H-pyridine-3-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

2-hydroxy-3-[[2-[(4-oxo-1H-pyridine-3-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 174228472) has the molecular formula C23H21BN3O10P and a molecular weight of 541.22 g/mol. Its IUPAC name is 2-hydroxy-3-[[2-[(4-oxo-1H-pyridine-3-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-3-[[2-[(4-oxo-1H-pyridine-3-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID174228472
Molecular FormulaC23H21BN3O10P
Molecular Weight541.22 g/mol
Exact Mass541.11
IUPAC Name2-hydroxy-3-[[2-[(4-oxo-1H-pyridine-3-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OB(O)C(NC(=O)C(NC(=O)c1c[nH]ccc1=O)c1ccc(P(=O)(O)O)cc1)C2
InChIInChI=1S/C23H21BN3O10P/c28-17-8-9-25-11-16(17)21(29)27-19(12-4-6-14(7-5-12)38(34,35)36)22(30)26-18-10-13-2-1-3-15(23(31)32)20(13)37-24(18)33/h1-9,11,18-19,33H,10H2,(H,25,28)(H,26,30)(H,27,29)(H,31,32)(H2,34,35,36)
InChIKeyPTIZVUZKNQNNJP-UHFFFAOYSA-N
XLogP-0.51
TPSA215.35 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.22
LogP ≤ 5-0.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Taniborbactam
CID 76902493
(4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid
CID 121488102
(3R)-3-[[4-[(2-aminoethylamino)methyl]benzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 49832165
(3R)-3-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 49832999
(3R)-3-[[2-[4-[(2-aminoacetyl)amino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76900596
(R)-2-hydroxy-3-(2-(trans-4-(2-(methylamino)ethylamino)cyclohexyl)acetamido)-3,4-dihydro-2H-benzo[e][1,2]oxaborinine-8-carboxylic acid
CID 76902684
(3R)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142473761
(4R)-4-[[4-[(2-aminoethylamino)methyl]benzoyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
CID 137661160
3-[[4-(Aminomethyl)benzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 168271200
US12173018, Example 113
CID 148769106
Taniborbactam, (S)-
CID 90205317
(4R)-4-[[2-[4-(2-aminoethylamino)cyclohexyl]acetyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
CID 139030327

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[[2-[(4-oxo-1H-pyridine-3-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of 2-hydroxy-3-[[2-[(4-oxo-1H-pyridine-3-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 174228472) is 2-hydroxy-3-[[2-[(4-oxo-1H-pyridine-3-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for 2-hydroxy-3-[[2-[(4-oxo-1H-pyridine-3-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for 2-hydroxy-3-[[2-[(4-oxo-1H-pyridine-3-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(O)c1cccc2c1OB(O)C(NC(=O)C(NC(=O)c1c[nH]ccc1=O)c1ccc(P(=O)(O)O)cc1)C2.
What is the InChIKey of 2-hydroxy-3-[[2-[(4-oxo-1H-pyridine-3-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is PTIZVUZKNQNNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BN3O10P/c28-17-8-9-25-11-16(17)21(29)27-19(12-4-6-14(7-5-12)38(34,35)36)22(30)26-18-10-13-2-1-3-15(23(31)32)20(13)37-24(18)33/h1-9,11,18-19,33H,10H2,(H,25,28)(H,26,30)(H,27,29)(H,31,32)(H2,34,35,36).
What are the key properties of 2-hydroxy-3-[[2-[(4-oxo-1H-pyridine-3-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
2-hydroxy-3-[[2-[(4-oxo-1H-pyridine-3-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 541.22 g/mol, XLogP of -0.51, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[[2-[(4-oxo-1H-pyridine-3-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 174228472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).