[(1S)-1-[[(2S)-3-(4-fluorophenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid

C20H25BFN3O4 — CID 71716676

IUPAC[(1S)-1-[[(2S)-3-(4-fluorophenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1ccccn1)B(O)O
InChIInChI=1S/C20H25BFN3O4/c1-13(2)11-18(21(28)29)25-20(27)17(12-14-6-8-15(22)9-7-14)24-19(26)16-5-3-4-10-23-16/h3-10,13,17-18,28-29H,11-12H2,1-2H3,(H,24,26)(H,25,27)/t17-,18+/m0/s1
InChIKeyQCHDBUKWZDCJFY-ZWKOTPCHSA-N
MW401.25 g/mol
LogP1.10
Rot. Bonds9

About [(1S)-1-[[(2S)-3-(4-fluorophenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid

[(1S)-1-[[(2S)-3-(4-fluorophenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 71716676) has the molecular formula C20H25BFN3O4 and a molecular weight of 401.25 g/mol. Its IUPAC name is [(1S)-1-[[(2S)-3-(4-fluorophenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1S)-1-[[(2S)-3-(4-fluorophenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID71716676
Molecular FormulaC20H25BFN3O4
Molecular Weight401.25 g/mol
Exact Mass401.19
IUPAC Name[(1S)-1-[[(2S)-3-(4-fluorophenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1ccccn1)B(O)O
InChIInChI=1S/C20H25BFN3O4/c1-13(2)11-18(21(28)29)25-20(27)17(12-14-6-8-15(22)9-7-14)24-19(26)16-5-3-4-10-23-16/h3-10,13,17-18,28-29H,11-12H2,1-2H3,(H,24,26)(H,25,27)/t17-,18+/m0/s1
InChIKeyQCHDBUKWZDCJFY-ZWKOTPCHSA-N
XLogP1.10
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 51.10
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 [(1S)-1-[[(2S)-3-(4-fluorophenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1S)-1-[[(2S)-3-(4-fluorophenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid (CID 71716676) is [(1S)-1-[[(2S)-3-(4-fluorophenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1S)-1-[[(2S)-3-(4-fluorophenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1S)-1-[[(2S)-3-(4-fluorophenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1ccccn1)B(O)O.
What is the InChIKey of [(1S)-1-[[(2S)-3-(4-fluorophenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is QCHDBUKWZDCJFY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H25BFN3O4/c1-13(2)11-18(21(28)29)25-20(27)17(12-14-6-8-15(22)9-7-14)24-19(26)16-5-3-4-10-23-16/h3-10,13,17-18,28-29H,11-12H2,1-2H3,(H,24,26)(H,25,27)/t17-,18+/m0/s1.
What are the key properties of [(1S)-1-[[(2S)-3-(4-fluorophenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid?
[(1S)-1-[[(2S)-3-(4-fluorophenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 401.25 g/mol, XLogP of 1.10, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[[(2S)-3-(4-fluorophenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 71716676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).