[3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid

C23H31BN2O4 — CID 3850789

IUPAC[3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid
SMILESCC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CCc1ccccc1)B(O)O
InChIInChI=1S/C23H31BN2O4/c1-17(2)15-21(24(29)30)26-23(28)20(16-19-11-7-4-8-12-19)25-22(27)14-13-18-9-5-3-6-10-18/h3-12,17,20-21,29-30H,13-16H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyALDKKIACGNGVQW-UHFFFAOYSA-N
MW410.32 g/mol
LogP1.89
Rot. Bonds11

About [3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid

[3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid (PubChem CID 3850789) has the molecular formula C23H31BN2O4 and a molecular weight of 410.32 g/mol. Its IUPAC name is [3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid
PubChem CID3850789
Molecular FormulaC23H31BN2O4
Molecular Weight410.32 g/mol
Exact Mass410.24
IUPAC Name[3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid
SMILESCC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CCc1ccccc1)B(O)O
InChIInChI=1S/C23H31BN2O4/c1-17(2)15-21(24(29)30)26-23(28)20(16-19-11-7-4-8-12-19)25-22(27)14-13-18-9-5-3-6-10-18/h3-12,17,20-21,29-30H,13-16H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyALDKKIACGNGVQW-UHFFFAOYSA-N
XLogP1.89
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-methyl-1-(3-phenylpropanoylamino)butyl]boronic acid
CID 3744655
(2S)-N-[(2R)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 102330813
(2S)-4-methyl-2-[[2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]acetyl]amino]pentanamide
CID 45277465
[(1R)-3-methyl-1-[[(2S)-2-(naphthalene-1-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid
CID 102483235
[(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 118989385
4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 22574938
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-methylbutanoic acid
CID 24984495
(2S)-2-[[(2S)-2-[[(2S)-2-(4-iodobutanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 67478486
(2R)-2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119367532
2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119165684
[(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 50899661
methyl (2S)-2-[[(2S)-2-[[(2S)-2-(3-iodopropanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 89339322

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid?
The IUPAC name of [3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid (CID 3850789) is [3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid?
The canonical SMILES for [3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CCc1ccccc1)B(O)O.
What is the InChIKey of [3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid?
The InChIKey is ALDKKIACGNGVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BN2O4/c1-17(2)15-21(24(29)30)26-23(28)20(16-19-11-7-4-8-12-19)25-22(27)14-13-18-9-5-3-6-10-18/h3-12,17,20-21,29-30H,13-16H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of [3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid?
[3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid has a molecular weight of 410.32 g/mol, XLogP of 1.89, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 3850789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).