2-[2-[ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]acetic acid

C22H24B2N2O8 — CID 163369804

IUPAC2-[2-[ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]acetic acid
SMILESCCN(CCN(CC(=O)O)C(=O)c1ccc2c(c1)B(O)OC2)C(=O)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C22H24B2N2O8/c1-2-25(21(29)14-3-5-16-12-33-23(31)18(16)9-14)7-8-26(11-20(27)28)22(30)15-4-6-17-13-34-24(32)19(17)10-15/h3-6,9-10,31-32H,2,7-8,11-13H2,1H3,(H,27,28)
InChIKeyYGDKWMNJCWGSBM-UHFFFAOYSA-N
MW466.06 g/mol
LogP-1.19
Rot. Bonds8

About 2-[2-[ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]acetic acid

2-[2-[ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]acetic acid (PubChem CID 163369804) has the molecular formula C22H24B2N2O8 and a molecular weight of 466.06 g/mol. Its IUPAC name is 2-[2-[ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-[ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]acetic acid
PubChem CID163369804
Molecular FormulaC22H24B2N2O8
Molecular Weight466.06 g/mol
Exact Mass466.17
IUPAC Name2-[2-[ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]acetic acid
SMILESCCN(CCN(CC(=O)O)C(=O)c1ccc2c(c1)B(O)OC2)C(=O)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C22H24B2N2O8/c1-2-25(21(29)14-3-5-16-12-33-23(31)18(16)9-14)7-8-26(11-20(27)28)22(30)15-4-6-17-13-34-24(32)19(17)10-15/h3-6,9-10,31-32H,2,7-8,11-13H2,1H3,(H,27,28)
InChIKeyYGDKWMNJCWGSBM-UHFFFAOYSA-N
XLogP-1.19
TPSA136.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.06
LogP ≤ 5-1.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzamide
CID 69497501
2-[2,3-dihydro-1H-isoindole-5-carbonyl(ethyl)amino]acetic acid
CID 112547700
2-[1,3-benzodioxole-5-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103802773
2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-[2-(methylamino)ethyl]amino]acetic acid
CID 174075158
3-trimethylsilylpropyl 1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
CID 140761896
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-phenylbutan-1-one
CID 148831057
2-[(3,4-dichlorobenzoyl)-ethylamino]acetic acid
CID 54901166
2-[2,3-dihydro-1-benzofuran-5-carbonyl(propyl)amino]acetic acid
CID 61013012
5,5,5-trifluoro-1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pentan-1-one
CID 159456075
2-[(3,5-dihydroxybenzoyl)-ethylamino]acetic acid
CID 107702457
2-[(3-chloro-4-fluorobenzoyl)-ethylamino]acetic acid
CID 82875630
2-[ethyl-(3-methoxy-4-methylbenzoyl)amino]acetic acid
CID 54900774

Frequently Asked Questions

What is the IUPAC name of 2-[2-[ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]acetic acid?
The IUPAC name of 2-[2-[ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]acetic acid (CID 163369804) is 2-[2-[ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[2-[ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[2-[ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]acetic acid is CCN(CCN(CC(=O)O)C(=O)c1ccc2c(c1)B(O)OC2)C(=O)c1ccc2c(c1)B(O)OC2.
What is the InChIKey of 2-[2-[ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]acetic acid?
The InChIKey is YGDKWMNJCWGSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24B2N2O8/c1-2-25(21(29)14-3-5-16-12-33-23(31)18(16)9-14)7-8-26(11-20(27)28)22(30)15-4-6-17-13-34-24(32)19(17)10-15/h3-6,9-10,31-32H,2,7-8,11-13H2,1H3,(H,27,28).
What are the key properties of 2-[2-[ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]acetic acid?
2-[2-[ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]acetic acid has a molecular weight of 466.06 g/mol, XLogP of -1.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]acetic acid is sourced from PubChem (CID 163369804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).