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

C19H27BN4O6 — CID 123300260

IUPAC2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]-2-oxopiperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCNCCNC1CCN(CC(=O)NC2Cc3cccc(C(=O)O)c3OB2O)C(=O)C1
InChIInChI=1S/C19H27BN4O6/c1-21-6-7-22-13-5-8-24(17(26)10-13)11-16(25)23-15-9-12-3-2-4-14(19(27)28)18(12)30-20(15)29/h2-4,13,15,21-22,29H,5-11H2,1H3,(H,23,25)(H,27,28)
InChIKeyFIWLOIKZQLEITG-UHFFFAOYSA-N
MW418.26 g/mol
LogP-1.38
Rot. Bonds8

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

2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]-2-oxopiperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 123300260) has the molecular formula C19H27BN4O6 and a molecular weight of 418.26 g/mol. Its IUPAC name is 2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]-2-oxopiperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]-2-oxopiperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID123300260
Molecular FormulaC19H27BN4O6
Molecular Weight418.26 g/mol
Exact Mass418.20
IUPAC Name2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]-2-oxopiperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCNCCNC1CCN(CC(=O)NC2Cc3cccc(C(=O)O)c3OB2O)C(=O)C1
InChIInChI=1S/C19H27BN4O6/c1-21-6-7-22-13-5-8-24(17(26)10-13)11-16(25)23-15-9-12-3-2-4-14(19(27)28)18(12)30-20(15)29/h2-4,13,15,21-22,29H,5-11H2,1H3,(H,23,25)(H,27,28)
InChIKeyFIWLOIKZQLEITG-UHFFFAOYSA-N
XLogP-1.38
TPSA140.23 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.26
LogP ≤ 5-1.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[4-[2-(methylamino)ethylamino]-2-oxopiperidin-1-yl]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)-2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144718784
(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
2-hydroxy-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90461286
(3R)-3-[[2-[4-[2-(ethylamino)ethyl]piperazin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144718757
(3R)-3-[[2-[4-(2-aminoethylamino)cycloheptyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76901533
3-[[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90462051
2-hydroxy-3-[(2-piperidin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 154053617
(3R)-3-(3-acetamidopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140739648
(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
(3R)-2-hydroxy-3-(4-methoxyiminopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 131749658
2-hydroxy-3-(5-oxohexanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 131749729
2-hydroxy-3-[[2-(methoxycarbonylamino)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 131749762

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]-2-oxopiperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of 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) is 2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]-2-oxopiperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for 2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]-2-oxopiperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for 2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]-2-oxopiperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CNCCNC1CCN(CC(=O)NC2Cc3cccc(C(=O)O)c3OB2O)C(=O)C1.
What is the InChIKey of 2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]-2-oxopiperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is FIWLOIKZQLEITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BN4O6/c1-21-6-7-22-13-5-8-24(17(26)10-13)11-16(25)23-15-9-12-3-2-4-14(19(27)28)18(12)30-20(15)29/h2-4,13,15,21-22,29H,5-11H2,1H3,(H,23,25)(H,27,28).
What are the key properties of 2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]-2-oxopiperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]-2-oxopiperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 418.26 g/mol, XLogP of -1.38, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]-2-oxopiperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 123300260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).