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

C15H18BN5O5 — CID 140778251

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

(3R)-3-[[2-[4-(aminomethyl)-5-methyltriazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 140778251) has the molecular formula C15H18BN5O5 and a molecular weight of 359.15 g/mol. Its IUPAC name is (3R)-3-[[2-[4-(aminomethyl)-5-methyltriazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[2-[4-(aminomethyl)-5-methyltriazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 140778251
• Molecular Formula: C15H18BN5O5
• Molecular Weight: 359.15 g/mol
• Exact Mass: 359.14
• IUPAC Name: (3R)-3-[[2-[4-(aminomethyl)-5-methyltriazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: Cc1c(CN)nnn1CC(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
• InChI: InChI=1S/C15H18BN5O5/c1-8-11(6-17)19-20-21(8)7-13(22)18-12-5-9-3-2-4-10(15(23)24)14(9)26-16(12)25/h2-4,12,25H,5-7,17H2,1H3,(H,18,22)(H,23,24)/t12-/m0/s1
• InChIKey: MKFYQZPRMRFLCV-LBPRGKRZSA-N
• XLogP: -1.12
• TPSA: 152.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.15
LogP ≤ 5	-1.12
H-Bond Donors ≤ 5	4
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-[[2-[4-(aminomethyl)-5-methyltriazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[[2-[4-(aminomethyl)-5-methyltriazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 140778251) is (3R)-3-[[2-[4-(aminomethyl)-5-methyltriazol-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-(aminomethyl)-5-methyltriazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

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

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

The InChIKey is MKFYQZPRMRFLCV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18BN5O5/c1-8-11(6-17)19-20-21(8)7-13(22)18-12-5-9-3-2-4-10(15(23)24)14(9)26-16(12)25/h2-4,12,25H,5-7,17H2,1H3,(H,18,22)(H,23,24)/t12-/m0/s1.

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

(3R)-3-[[2-[4-(aminomethyl)-5-methyltriazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 359.15 g/mol, XLogP of -1.12, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-[4-(aminomethyl)-5-methyltriazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 140778251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).