2-[3,5-bis(aminomethyl)phenyl]-N-[(3R)-8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide

C19H24BN3O5 — CID 144668279

About 2-[3,5-bis(aminomethyl)phenyl]-N-[(3R)-8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide

2-[3,5-bis(aminomethyl)phenyl]-N-[(3R)-8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide (PubChem CID 144668279) has the molecular formula C19H24BN3O5 and a molecular weight of 385.23 g/mol. Its IUPAC name is 2-[3,5-bis(aminomethyl)phenyl]-N-[(3R)-8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(aminomethyl)phenyl]-N-[(3R)-8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide
• PubChem CID: 144668279
• Molecular Formula: C19H24BN3O5
• Molecular Weight: 385.23 g/mol
• Exact Mass: 385.18
• IUPAC Name: 2-[3,5-bis(aminomethyl)phenyl]-N-[(3R)-8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide
• SMILES: NCc1cc(CN)cc(CC(=O)N[C@H]2Cc3cccc(C(O)O)c3OB2O)c1
• InChI: InChI=1S/C19H24BN3O5/c21-9-12-4-11(5-13(6-12)10-22)7-17(24)23-16-8-14-2-1-3-15(19(25)26)18(14)28-20(16)27/h1-6,16,19,25-27H,7-10,21-22H2,(H,23,24)/t16-/m0/s1
• InChIKey: SIXXGLWALUPALG-INIZCTEOSA-N
• XLogP: -0.73
• TPSA: 151.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.23
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(aminomethyl)phenyl]-N-[(3R)-8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide?

The IUPAC name of 2-[3,5-bis(aminomethyl)phenyl]-N-[(3R)-8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide (CID 144668279) is 2-[3,5-bis(aminomethyl)phenyl]-N-[(3R)-8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide.

What is the SMILES notation for 2-[3,5-bis(aminomethyl)phenyl]-N-[(3R)-8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide?

The canonical SMILES for 2-[3,5-bis(aminomethyl)phenyl]-N-[(3R)-8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide is NCc1cc(CN)cc(CC(=O)N[C@H]2Cc3cccc(C(O)O)c3OB2O)c1.

What is the InChIKey of 2-[3,5-bis(aminomethyl)phenyl]-N-[(3R)-8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide?

The InChIKey is SIXXGLWALUPALG-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24BN3O5/c21-9-12-4-11(5-13(6-12)10-22)7-17(24)23-16-8-14-2-1-3-15(19(25)26)18(14)28-20(16)27/h1-6,16,19,25-27H,7-10,21-22H2,(H,23,24)/t16-/m0/s1.

What are the key properties of 2-[3,5-bis(aminomethyl)phenyl]-N-[(3R)-8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide?

2-[3,5-bis(aminomethyl)phenyl]-N-[(3R)-8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide has a molecular weight of 385.23 g/mol, XLogP of -0.73, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(aminomethyl)phenyl]-N-[(3R)-8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide is sourced from PubChem (CID 144668279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).