[(1R)-1-[[(2S)-2-benzamido-3-pyridin-2-ylpropanoyl]amino]-3-methylbutyl]boronic acid

C20H26BN3O4 — CID 44583020

IUPAC[(1R)-1-[[(2S)-2-benzamido-3-pyridin-2-ylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccn1)NC(=O)c1ccccc1)B(O)O
InChIInChI=1S/C20H26BN3O4/c1-14(2)12-18(21(27)28)24-20(26)17(13-16-10-6-7-11-22-16)23-19(25)15-8-4-3-5-9-15/h3-11,14,17-18,27-28H,12-13H2,1-2H3,(H,23,25)(H,24,26)/t17-,18-/m0/s1
InChIKeyLVZMSFOBLCFPCB-ROUUACIJSA-N
MW383.26 g/mol
LogP0.97
Rot. Bonds9

About [(1R)-1-[[(2S)-2-benzamido-3-pyridin-2-ylpropanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-2-benzamido-3-pyridin-2-ylpropanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 44583020) has the molecular formula C20H26BN3O4 and a molecular weight of 383.26 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-benzamido-3-pyridin-2-ylpropanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-benzamido-3-pyridin-2-ylpropanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID44583020
Molecular FormulaC20H26BN3O4
Molecular Weight383.26 g/mol
Exact Mass383.20
IUPAC Name[(1R)-1-[[(2S)-2-benzamido-3-pyridin-2-ylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccn1)NC(=O)c1ccccc1)B(O)O
InChIInChI=1S/C20H26BN3O4/c1-14(2)12-18(21(27)28)24-20(26)17(13-16-10-6-7-11-22-16)23-19(25)15-8-4-3-5-9-15/h3-11,14,17-18,27-28H,12-13H2,1-2H3,(H,23,25)(H,24,26)/t17-,18-/m0/s1
InChIKeyLVZMSFOBLCFPCB-ROUUACIJSA-N
XLogP0.97
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-benzamido-3-pyridin-2-ylpropanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-benzamido-3-pyridin-2-ylpropanoyl]amino]-3-methylbutyl]boronic acid (CID 44583020) is [(1R)-1-[[(2S)-2-benzamido-3-pyridin-2-ylpropanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-benzamido-3-pyridin-2-ylpropanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-benzamido-3-pyridin-2-ylpropanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccn1)NC(=O)c1ccccc1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-benzamido-3-pyridin-2-ylpropanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is LVZMSFOBLCFPCB-ROUUACIJSA-N. The full InChI is InChI=1S/C20H26BN3O4/c1-14(2)12-18(21(27)28)24-20(26)17(13-16-10-6-7-11-22-16)23-19(25)15-8-4-3-5-9-15/h3-11,14,17-18,27-28H,12-13H2,1-2H3,(H,23,25)(H,24,26)/t17-,18-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-benzamido-3-pyridin-2-ylpropanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-2-benzamido-3-pyridin-2-ylpropanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 383.26 g/mol, XLogP of 0.97, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-benzamido-3-pyridin-2-ylpropanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 44583020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).