[(1R)-1-[[(2S)-2-[(2,6-difluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid

C21H25BF2N2O4 — CID 164946740

IUPAC[(1R)-1-[[(2S)-2-[(2,6-difluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(F)cccc1F)B(O)O
InChIInChI=1S/C21H25BF2N2O4/c1-13(2)11-18(22(29)30)26-20(27)17(12-14-7-4-3-5-8-14)25-21(28)19-15(23)9-6-10-16(19)24/h3-10,13,17-18,29-30H,11-12H2,1-2H3,(H,25,28)(H,26,27)/t17-,18-/m0/s1
InChIKeyQTRFWSIBLJYXFJ-ROUUACIJSA-N
MW418.25 g/mol
LogP1.85
Rot. Bonds9

About [(1R)-1-[[(2S)-2-[(2,6-difluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-2-[(2,6-difluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 164946740) has the molecular formula C21H25BF2N2O4 and a molecular weight of 418.25 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[(2,6-difluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-[(2,6-difluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID164946740
Molecular FormulaC21H25BF2N2O4
Molecular Weight418.25 g/mol
Exact Mass418.19
IUPAC Name[(1R)-1-[[(2S)-2-[(2,6-difluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(F)cccc1F)B(O)O
InChIInChI=1S/C21H25BF2N2O4/c1-13(2)11-18(22(29)30)26-20(27)17(12-14-7-4-3-5-8-14)25-21(28)19-15(23)9-6-10-16(19)24/h3-10,13,17-18,29-30H,11-12H2,1-2H3,(H,25,28)(H,26,27)/t17-,18-/m0/s1
InChIKeyQTRFWSIBLJYXFJ-ROUUACIJSA-N
XLogP1.85
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[(2,6-difluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-[(2,6-difluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid (CID 164946740) is [(1R)-1-[[(2S)-2-[(2,6-difluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-[(2,6-difluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-[(2,6-difluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(F)cccc1F)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-[(2,6-difluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is QTRFWSIBLJYXFJ-ROUUACIJSA-N. The full InChI is InChI=1S/C21H25BF2N2O4/c1-13(2)11-18(22(29)30)26-20(27)17(12-14-7-4-3-5-8-14)25-21(28)19-15(23)9-6-10-16(19)24/h3-10,13,17-18,29-30H,11-12H2,1-2H3,(H,25,28)(H,26,27)/t17-,18-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-[(2,6-difluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-2-[(2,6-difluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 418.25 g/mol, XLogP of 1.85, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-[(2,6-difluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 164946740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).