[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-2-methylpropyl]boronic acid

C20H26BN3O5 — CID 90076630

IUPAC[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-2-methylpropyl]boronic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B(O)O
InChIInChI=1S/C20H26BN3O5/c1-12(2)18(21(28)29)24-20(27)17(13(3)25)23-19(26)16-11-7-10-15(22-16)14-8-5-4-6-9-14/h4-13,17-18,25,28-29H,1-3H3,(H,23,26)(H,24,27)/t13-,17+,18+/m1/s1
InChIKeyHOFVHGJBXZZACL-BVGQSLNGSA-N
MW399.26 g/mol
LogP0.38
Rot. Bonds8

About [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-2-methylpropyl]boronic acid

[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-2-methylpropyl]boronic acid (PubChem CID 90076630) has the molecular formula C20H26BN3O5 and a molecular weight of 399.26 g/mol. Its IUPAC name is [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-2-methylpropyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-2-methylpropyl]boronic acid
PubChem CID90076630
Molecular FormulaC20H26BN3O5
Molecular Weight399.26 g/mol
Exact Mass399.20
IUPAC Name[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-2-methylpropyl]boronic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B(O)O
InChIInChI=1S/C20H26BN3O5/c1-12(2)18(21(28)29)24-20(27)17(13(3)25)23-19(26)16-11-7-10-15(22-16)14-8-5-4-6-9-14/h4-13,17-18,25,28-29H,1-3H3,(H,23,26)(H,24,27)/t13-,17+,18+/m1/s1
InChIKeyHOFVHGJBXZZACL-BVGQSLNGSA-N
XLogP0.38
TPSA131.78 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.26
LogP ≤ 50.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-2-methylpropyl]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-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-2-methylpropyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-2-methylpropyl]boronic acid (CID 90076630) is [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-2-methylpropyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-2-methylpropyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-2-methylpropyl]boronic acid is CC(C)[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-2-methylpropyl]boronic acid?
The InChIKey is HOFVHGJBXZZACL-BVGQSLNGSA-N. The full InChI is InChI=1S/C20H26BN3O5/c1-12(2)18(21(28)29)24-20(27)17(13(3)25)23-19(26)16-11-7-10-15(22-16)14-8-5-4-6-9-14/h4-13,17-18,25,28-29H,1-3H3,(H,23,26)(H,24,27)/t13-,17+,18+/m1/s1.
What are the key properties of [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-2-methylpropyl]boronic acid?
[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-2-methylpropyl]boronic acid has a molecular weight of 399.26 g/mol, XLogP of 0.38, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-2-methylpropyl]boronic acid is sourced from PubChem (CID 90076630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).