(3R)-3-[[2-[4-(6-amino-3-pyridinyl)triazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C18H17BN6O5 — CID 145274003

IUPAC(3R)-3-[[2-[4-(6-amino-3-pyridinyl)triazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNc1ccc(-c2cn(CC(=O)N[C@H]3Cc4cccc(C(=O)O)c4OB3O)nn2)cn1
InChIInChI=1S/C18H17BN6O5/c20-15-5-4-11(7-21-15)13-8-25(24-23-13)9-16(26)22-14-6-10-2-1-3-12(18(27)28)17(10)30-19(14)29/h1-5,7-8,14,29H,6,9H2,(H2,20,21)(H,22,26)(H,27,28)/t14-/m0/s1
InChIKeyHUCSJRLURIZINN-AWEZNQCLSA-N
MW408.18 g/mol
LogP-0.24
Rot. Bonds5

About (3R)-3-[[2-[4-(6-amino-3-pyridinyl)triazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[2-[4-(6-amino-3-pyridinyl)triazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 145274003) has the molecular formula C18H17BN6O5 and a molecular weight of 408.18 g/mol. Its IUPAC name is (3R)-3-[[2-[4-(6-amino-3-pyridinyl)triazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-[4-(6-amino-3-pyridinyl)triazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID145274003
Molecular FormulaC18H17BN6O5
Molecular Weight408.18 g/mol
Exact Mass408.14
IUPAC Name(3R)-3-[[2-[4-(6-amino-3-pyridinyl)triazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNc1ccc(-c2cn(CC(=O)N[C@H]3Cc4cccc(C(=O)O)c4OB3O)nn2)cn1
InChIInChI=1S/C18H17BN6O5/c20-15-5-4-11(7-21-15)13-8-25(24-23-13)9-16(26)22-14-6-10-2-1-3-12(18(27)28)17(10)30-19(14)29/h1-5,7-8,14,29H,6,9H2,(H2,20,21)(H,22,26)(H,27,28)/t14-/m0/s1
InChIKeyHUCSJRLURIZINN-AWEZNQCLSA-N
XLogP-0.24
TPSA165.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.18
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(3R)-3-[[2-[4-(aminomethyl)pyrazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140778301
(3R)-2-hydroxy-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140778405
1-[2-[[(3R)-8-carboxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]triazole-4,5-dicarboxylic acid
CID 140778285
3-[[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90462051
(3R)-3-[[2-[4-(aminomethyl)-5-methyltriazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140778251
2-hydroxy-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90461286
2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271137
(3R)-3-[[2-[2,3-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90275781
(3R)-3-[[2-[3,5-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90275789
(3R)-3-[[2-[5,6-bis(aminomethyl)-3-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90275775
(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)-2-hydroxy-3-[[2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 163531542

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[4-(6-amino-3-pyridinyl)triazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[2-[4-(6-amino-3-pyridinyl)triazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 145274003) is (3R)-3-[[2-[4-(6-amino-3-pyridinyl)triazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-[4-(6-amino-3-pyridinyl)triazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-[4-(6-amino-3-pyridinyl)triazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is Nc1ccc(-c2cn(CC(=O)N[C@H]3Cc4cccc(C(=O)O)c4OB3O)nn2)cn1.
What is the InChIKey of (3R)-3-[[2-[4-(6-amino-3-pyridinyl)triazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is HUCSJRLURIZINN-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17BN6O5/c20-15-5-4-11(7-21-15)13-8-25(24-23-13)9-16(26)22-14-6-10-2-1-3-12(18(27)28)17(10)30-19(14)29/h1-5,7-8,14,29H,6,9H2,(H2,20,21)(H,22,26)(H,27,28)/t14-/m0/s1.
What are the key properties of (3R)-3-[[2-[4-(6-amino-3-pyridinyl)triazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[2-[4-(6-amino-3-pyridinyl)triazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 408.18 g/mol, XLogP of -0.24, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[4-(6-amino-3-pyridinyl)triazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 145274003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).