[(1R)-1-[[2-(dimethylamino)acetyl]amino]-3-methylbutyl]boronic acid

C9H21BN2O3 — CID 53363009

IUPAC[(1R)-1-[[2-(dimethylamino)acetyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CN(C)C)B(O)O
InChIInChI=1S/C9H21BN2O3/c1-7(2)5-8(10(14)15)11-9(13)6-12(3)4/h7-8,14-15H,5-6H2,1-4H3,(H,11,13)/t8-/m0/s1
InChIKeyKLVFYKRJWCNHMD-QMMMGPOBSA-N
MW216.09 g/mol
LogP-0.91
Rot. Bonds6

About [(1R)-1-[[2-(dimethylamino)acetyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[2-(dimethylamino)acetyl]amino]-3-methylbutyl]boronic acid (PubChem CID 53363009) has the molecular formula C9H21BN2O3 and a molecular weight of 216.09 g/mol. Its IUPAC name is [(1R)-1-[[2-(dimethylamino)acetyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[2-(dimethylamino)acetyl]amino]-3-methylbutyl]boronic acid
PubChem CID53363009
Molecular FormulaC9H21BN2O3
Molecular Weight216.09 g/mol
Exact Mass216.16
IUPAC Name[(1R)-1-[[2-(dimethylamino)acetyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CN(C)C)B(O)O
InChIInChI=1S/C9H21BN2O3/c1-7(2)5-8(10(14)15)11-9(13)6-12(3)4/h7-8,14-15H,5-6H2,1-4H3,(H,11,13)/t8-/m0/s1
InChIKeyKLVFYKRJWCNHMD-QMMMGPOBSA-N
XLogP-0.91
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.09
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R)-1-[[2-(dimethylamino)acetyl]amino]-3-methylbutyl]boronic 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 [(1R)-1-[[2-(dimethylamino)acetyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[2-(dimethylamino)acetyl]amino]-3-methylbutyl]boronic acid (CID 53363009) is [(1R)-1-[[2-(dimethylamino)acetyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[2-(dimethylamino)acetyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[2-(dimethylamino)acetyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)CN(C)C)B(O)O.
What is the InChIKey of [(1R)-1-[[2-(dimethylamino)acetyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is KLVFYKRJWCNHMD-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H21BN2O3/c1-7(2)5-8(10(14)15)11-9(13)6-12(3)4/h7-8,14-15H,5-6H2,1-4H3,(H,11,13)/t8-/m0/s1.
What are the key properties of [(1R)-1-[[2-(dimethylamino)acetyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[2-(dimethylamino)acetyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 216.09 g/mol, XLogP of -0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[2-(dimethylamino)acetyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 53363009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).