[1-[[3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutan-2-yl]boronic acid

C21H28BN3O5 — CID 76635864

IUPAC[1-[[3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutan-2-yl]boronic acid
SMILESCC(C)C(CNC(=O)C(NC(=O)c1cccc(-c2ccccc2)n1)C(C)O)B(O)O
InChIInChI=1S/C21H28BN3O5/c1-13(2)16(22(29)30)12-23-21(28)19(14(3)26)25-20(27)18-11-7-10-17(24-18)15-8-5-4-6-9-15/h4-11,13-14,16,19,26,29-30H,12H2,1-3H3,(H,23,28)(H,25,27)
InChIKeyPPAJFLNVGDSLAB-UHFFFAOYSA-N
MW413.28 g/mol
LogP0.84
Rot. Bonds9

About [1-[[3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutan-2-yl]boronic acid

[1-[[3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutan-2-yl]boronic acid (PubChem CID 76635864) has the molecular formula C21H28BN3O5 and a molecular weight of 413.28 g/mol. Its IUPAC name is [1-[[3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutan-2-yl]boronic acid.

Molecular Properties

Compound Name[1-[[3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutan-2-yl]boronic acid
PubChem CID76635864
Molecular FormulaC21H28BN3O5
Molecular Weight413.28 g/mol
Exact Mass413.21
IUPAC Name[1-[[3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutan-2-yl]boronic acid
SMILESCC(C)C(CNC(=O)C(NC(=O)c1cccc(-c2ccccc2)n1)C(C)O)B(O)O
InChIInChI=1S/C21H28BN3O5/c1-13(2)16(22(29)30)12-23-21(28)19(14(3)26)25-20(27)18-11-7-10-17(24-18)15-8-5-4-6-9-15/h4-11,13-14,16,19,26,29-30H,12H2,1-3H3,(H,23,28)(H,25,27)
InChIKeyPPAJFLNVGDSLAB-UHFFFAOYSA-N
XLogP0.84
TPSA131.78 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[[3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutan-2-yl]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 [1-[[3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutan-2-yl]boronic acid?
The IUPAC name of [1-[[3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutan-2-yl]boronic acid (CID 76635864) is [1-[[3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutan-2-yl]boronic acid.
What is the SMILES notation for [1-[[3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutan-2-yl]boronic acid?
The canonical SMILES for [1-[[3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutan-2-yl]boronic acid is CC(C)C(CNC(=O)C(NC(=O)c1cccc(-c2ccccc2)n1)C(C)O)B(O)O.
What is the InChIKey of [1-[[3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutan-2-yl]boronic acid?
The InChIKey is PPAJFLNVGDSLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BN3O5/c1-13(2)16(22(29)30)12-23-21(28)19(14(3)26)25-20(27)18-11-7-10-17(24-18)15-8-5-4-6-9-15/h4-11,13-14,16,19,26,29-30H,12H2,1-3H3,(H,23,28)(H,25,27).
What are the key properties of [1-[[3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutan-2-yl]boronic acid?
[1-[[3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutan-2-yl]boronic acid has a molecular weight of 413.28 g/mol, XLogP of 0.84, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutan-2-yl]boronic acid is sourced from PubChem (CID 76635864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).