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

C19H21BFN3O5 — CID 90275779

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

(3R)-3-[[2-[3,4-bis(aminomethyl)-5-fluorophenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 90275779) has the molecular formula C19H21BFN3O5 and a molecular weight of 401.20 g/mol. Its IUPAC name is (3R)-3-[[2-[3,4-bis(aminomethyl)-5-fluorophenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[2-[3,4-bis(aminomethyl)-5-fluorophenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 90275779
• Molecular Formula: C19H21BFN3O5
• Molecular Weight: 401.20 g/mol
• Exact Mass: 401.16
• IUPAC Name: (3R)-3-[[2-[3,4-bis(aminomethyl)-5-fluorophenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: NCc1cc(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)cc(F)c1CN
• InChI: InChI=1S/C19H21BFN3O5/c21-15-5-10(4-12(8-22)14(15)9-23)6-17(25)24-16-7-11-2-1-3-13(19(26)27)18(11)29-20(16)28/h1-5,16,28H,6-9,22-23H2,(H,24,25)(H,26,27)/t16-/m0/s1
• InChIKey: SHTVXRMHPHRZDK-INIZCTEOSA-N
• XLogP: 0.12
• TPSA: 147.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.20
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[3,4-bis(aminomethyl)-5-fluorophenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[[2-[3,4-bis(aminomethyl)-5-fluorophenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 90275779) is (3R)-3-[[2-[3,4-bis(aminomethyl)-5-fluorophenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[[2-[3,4-bis(aminomethyl)-5-fluorophenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[[2-[3,4-bis(aminomethyl)-5-fluorophenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NCc1cc(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)cc(F)c1CN.

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

The InChIKey is SHTVXRMHPHRZDK-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21BFN3O5/c21-15-5-10(4-12(8-22)14(15)9-23)6-17(25)24-16-7-11-2-1-3-13(19(26)27)18(11)29-20(16)28/h1-5,16,28H,6-9,22-23H2,(H,24,25)(H,26,27)/t16-/m0/s1.

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

(3R)-3-[[2-[3,4-bis(aminomethyl)-5-fluorophenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 401.20 g/mol, XLogP of 0.12, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-[3,4-bis(aminomethyl)-5-fluorophenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 90275779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).