2-hydroxy-3-[[2-[3-[[2-(methylamino)ethylamino]methyl]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C21H32BN3O5 — CID 123338417

IUPAC2-hydroxy-3-[[2-[3-[[2-(methylamino)ethylamino]methyl]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCNCCNCC1CCCC(CC(=O)NC2Cc3cccc(C(=O)O)c3OB2O)C1
InChIInChI=1S/C21H32BN3O5/c1-23-8-9-24-13-15-5-2-4-14(10-15)11-19(26)25-18-12-16-6-3-7-17(21(27)28)20(16)30-22(18)29/h3,6-7,14-15,18,23-24,29H,2,4-5,8-13H2,1H3,(H,25,26)(H,27,28)
InChIKeyAOOYWWNFYVDYPT-UHFFFAOYSA-N
MW417.32 g/mol
LogP0.83
Rot. Bonds9

About 2-hydroxy-3-[[2-[3-[[2-(methylamino)ethylamino]methyl]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

2-hydroxy-3-[[2-[3-[[2-(methylamino)ethylamino]methyl]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 123338417) has the molecular formula C21H32BN3O5 and a molecular weight of 417.32 g/mol. Its IUPAC name is 2-hydroxy-3-[[2-[3-[[2-(methylamino)ethylamino]methyl]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-3-[[2-[3-[[2-(methylamino)ethylamino]methyl]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID123338417
Molecular FormulaC21H32BN3O5
Molecular Weight417.32 g/mol
Exact Mass417.24
IUPAC Name2-hydroxy-3-[[2-[3-[[2-(methylamino)ethylamino]methyl]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCNCCNCC1CCCC(CC(=O)NC2Cc3cccc(C(=O)O)c3OB2O)C1
InChIInChI=1S/C21H32BN3O5/c1-23-8-9-24-13-15-5-2-4-14(10-15)11-19(26)25-18-12-16-6-3-7-17(21(27)28)20(16)30-22(18)29/h3,6-7,14-15,18,23-24,29H,2,4-5,8-13H2,1H3,(H,25,26)(H,27,28)
InChIKeyAOOYWWNFYVDYPT-UHFFFAOYSA-N
XLogP0.83
TPSA119.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.32
LogP ≤ 50.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-hydroxy-3-[[2-[3-[[2-(methylamino)ethylamino]methyl]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-[[2-[4-(2-aminoethylamino)cycloheptyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76901533
(3R)-2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144718784
2-hydroxy-3-[(2-piperidin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 154053617
(3R)-2-hydroxy-3-[[2-[4-[[2-(propan-2-ylamino)ethylamino]methyl]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144718721
2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]-2-oxopiperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 123300260
(3R)-3-(3-acetamidopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140739648
3-[[2-[4-(2-aminoethylcarbamoylamino)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90204694
2-hydroxy-3-(5-oxohexanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 131749729
(3R)-2-hydroxy-3-[[2-(4-piperazin-1-ylcyclohexyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76901722
2-hydroxy-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90461286
2-hydroxy-3-[[2-(methoxycarbonylamino)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 131749762
(3R)-3-[[2-[4-[2-(ethylamino)ethylamino]piperidin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144718732

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[[2-[3-[[2-(methylamino)ethylamino]methyl]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of 2-hydroxy-3-[[2-[3-[[2-(methylamino)ethylamino]methyl]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 123338417) is 2-hydroxy-3-[[2-[3-[[2-(methylamino)ethylamino]methyl]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for 2-hydroxy-3-[[2-[3-[[2-(methylamino)ethylamino]methyl]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for 2-hydroxy-3-[[2-[3-[[2-(methylamino)ethylamino]methyl]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CNCCNCC1CCCC(CC(=O)NC2Cc3cccc(C(=O)O)c3OB2O)C1.
What is the InChIKey of 2-hydroxy-3-[[2-[3-[[2-(methylamino)ethylamino]methyl]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is AOOYWWNFYVDYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BN3O5/c1-23-8-9-24-13-15-5-2-4-14(10-15)11-19(26)25-18-12-16-6-3-7-17(21(27)28)20(16)30-22(18)29/h3,6-7,14-15,18,23-24,29H,2,4-5,8-13H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-hydroxy-3-[[2-[3-[[2-(methylamino)ethylamino]methyl]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
2-hydroxy-3-[[2-[3-[[2-(methylamino)ethylamino]methyl]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 417.32 g/mol, XLogP of 0.83, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[[2-[3-[[2-(methylamino)ethylamino]methyl]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 123338417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).