2-amino-2-[(benzylamino)methyl]-6-boronohexanoic acid

C14H23BN2O4 — CID 54588038

IUPAC2-amino-2-[(benzylamino)methyl]-6-boronohexanoic acid
SMILESNC(CCCCB(O)O)(CNCc1ccccc1)C(=O)O
InChIInChI=1S/C14H23BN2O4/c16-14(13(18)19,8-4-5-9-15(20)21)11-17-10-12-6-2-1-3-7-12/h1-3,6-7,17,20-21H,4-5,8-11,16H2,(H,18,19)
InChIKeyOCDINCIRGDZVBF-UHFFFAOYSA-N
MW294.16 g/mol
LogP0.20
Rot. Bonds10

About 2-amino-2-[(benzylamino)methyl]-6-boronohexanoic acid

2-amino-2-[(benzylamino)methyl]-6-boronohexanoic acid (PubChem CID 54588038) has the molecular formula C14H23BN2O4 and a molecular weight of 294.16 g/mol. Its IUPAC name is 2-amino-2-[(benzylamino)methyl]-6-boronohexanoic acid.

Molecular Properties

Compound Name2-amino-2-[(benzylamino)methyl]-6-boronohexanoic acid
PubChem CID54588038
Molecular FormulaC14H23BN2O4
Molecular Weight294.16 g/mol
Exact Mass294.18
IUPAC Name2-amino-2-[(benzylamino)methyl]-6-boronohexanoic acid
SMILESNC(CCCCB(O)O)(CNCc1ccccc1)C(=O)O
InChIInChI=1S/C14H23BN2O4/c16-14(13(18)19,8-4-5-9-15(20)21)11-17-10-12-6-2-1-3-7-12/h1-3,6-7,17,20-21H,4-5,8-11,16H2,(H,18,19)
InChIKeyOCDINCIRGDZVBF-UHFFFAOYSA-N
XLogP0.20
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.16
LogP ≤ 50.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-2-[(benzylamino)methyl]-6-boronohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[(benzylamino)methyl]-6-boronohexanoic acid?
The IUPAC name of 2-amino-2-[(benzylamino)methyl]-6-boronohexanoic acid (CID 54588038) is 2-amino-2-[(benzylamino)methyl]-6-boronohexanoic acid.
What is the SMILES notation for 2-amino-2-[(benzylamino)methyl]-6-boronohexanoic acid?
The canonical SMILES for 2-amino-2-[(benzylamino)methyl]-6-boronohexanoic acid is NC(CCCCB(O)O)(CNCc1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-2-[(benzylamino)methyl]-6-boronohexanoic acid?
The InChIKey is OCDINCIRGDZVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BN2O4/c16-14(13(18)19,8-4-5-9-15(20)21)11-17-10-12-6-2-1-3-7-12/h1-3,6-7,17,20-21H,4-5,8-11,16H2,(H,18,19).
What are the key properties of 2-amino-2-[(benzylamino)methyl]-6-boronohexanoic acid?
2-amino-2-[(benzylamino)methyl]-6-boronohexanoic acid has a molecular weight of 294.16 g/mol, XLogP of 0.20, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[(benzylamino)methyl]-6-boronohexanoic acid is sourced from PubChem (CID 54588038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).