(3R)-3-[3-[4-(aminomethyl)-5-methyltriazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C16H19BN4O5 — CID 158794141

About (3R)-3-[3-[4-(aminomethyl)-5-methyltriazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[3-[4-(aminomethyl)-5-methyltriazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 158794141) has the molecular formula C16H19BN4O5 and a molecular weight of 358.16 g/mol. Its IUPAC name is (3R)-3-[3-[4-(aminomethyl)-5-methyltriazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[3-[4-(aminomethyl)-5-methyltriazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 158794141
• Molecular Formula: C16H19BN4O5
• Molecular Weight: 358.16 g/mol
• Exact Mass: 358.14
• IUPAC Name: (3R)-3-[3-[4-(aminomethyl)-5-methyltriazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: Cc1c(CN)nnn1CC(=O)C[C@H]1Cc2cccc(C(=O)O)c2OB1O
• InChI: InChI=1S/C16H19BN4O5/c1-9-14(7-18)19-20-21(9)8-12(22)6-11-5-10-3-2-4-13(16(23)24)15(10)26-17(11)25/h2-4,11,25H,5-8,18H2,1H3,(H,23,24)/t11-/m1/s1
• InChIKey: MIZBOHAJVVFTDA-LLVKDONJSA-N
• XLogP: 0.19
• TPSA: 140.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.16
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[4-(aminomethyl)-5-methyltriazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[3-[4-(aminomethyl)-5-methyltriazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 158794141) is (3R)-3-[3-[4-(aminomethyl)-5-methyltriazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[3-[4-(aminomethyl)-5-methyltriazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[3-[4-(aminomethyl)-5-methyltriazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is Cc1c(CN)nnn1CC(=O)C[C@H]1Cc2cccc(C(=O)O)c2OB1O.

What is the InChIKey of (3R)-3-[3-[4-(aminomethyl)-5-methyltriazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is MIZBOHAJVVFTDA-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19BN4O5/c1-9-14(7-18)19-20-21(9)8-12(22)6-11-5-10-3-2-4-13(16(23)24)15(10)26-17(11)25/h2-4,11,25H,5-8,18H2,1H3,(H,23,24)/t11-/m1/s1.

What are the key properties of (3R)-3-[3-[4-(aminomethyl)-5-methyltriazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[3-[4-(aminomethyl)-5-methyltriazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 358.16 g/mol, XLogP of 0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-[4-(aminomethyl)-5-methyltriazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 158794141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).