[3-methyl-1-(3-phenylpropanoylamino)butyl]boronic acid

C14H22BNO3 — CID 3744655

IUPAC[3-methyl-1-(3-phenylpropanoylamino)butyl]boronic acid
SMILESCC(C)CC(NC(=O)CCc1ccccc1)B(O)O
InChIInChI=1S/C14H22BNO3/c1-11(2)10-13(15(18)19)16-14(17)9-8-12-6-4-3-5-7-12/h3-7,11,13,18-19H,8-10H2,1-2H3,(H,16,17)
InChIKeyYOBVOZZROFMEJG-UHFFFAOYSA-N
MW263.15 g/mol
LogP1.16
Rot. Bonds7

About [3-methyl-1-(3-phenylpropanoylamino)butyl]boronic acid

[3-methyl-1-(3-phenylpropanoylamino)butyl]boronic acid (PubChem CID 3744655) has the molecular formula C14H22BNO3 and a molecular weight of 263.15 g/mol. Its IUPAC name is [3-methyl-1-(3-phenylpropanoylamino)butyl]boronic acid.

Molecular Properties

Compound Name[3-methyl-1-(3-phenylpropanoylamino)butyl]boronic acid
PubChem CID3744655
Molecular FormulaC14H22BNO3
Molecular Weight263.15 g/mol
Exact Mass263.17
IUPAC Name[3-methyl-1-(3-phenylpropanoylamino)butyl]boronic acid
SMILESCC(C)CC(NC(=O)CCc1ccccc1)B(O)O
InChIInChI=1S/C14H22BNO3/c1-11(2)10-13(15(18)19)16-14(17)9-8-12-6-4-3-5-7-12/h3-7,11,13,18-19H,8-10H2,1-2H3,(H,16,17)
InChIKeyYOBVOZZROFMEJG-UHFFFAOYSA-N
XLogP1.16
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.15
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid
CID 3850789
4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 22574938
N-(1-cyano-3-methylbutyl)-3-phenylpropanamide
CID 112511365
[(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 118989385
N-(4-bromobutan-2-yl)-3-phenylpropanamide
CID 83178672
methyl (2S,3R)-3-hydroxy-2-(3-phenylpropanoylamino)butanoate
CID 102464818
N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-3-phenylpropanamide
CID 110351597
1-(3-phenylpropanoylamino)ethyl acetate
CID 174586690
[2-(1-benzofuran-3-yl)-1-(3-phenylpropanoylamino)ethyl]boronic acid
CID 78135487
N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
[(1R)-1-[(2-aminoacetyl)amino]-3-methylbutyl]boronic acid
CID 53362658
(2S)-N-[(2R)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 102330813

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-(3-phenylpropanoylamino)butyl]boronic acid?
The IUPAC name of [3-methyl-1-(3-phenylpropanoylamino)butyl]boronic acid (CID 3744655) is [3-methyl-1-(3-phenylpropanoylamino)butyl]boronic acid.
What is the SMILES notation for [3-methyl-1-(3-phenylpropanoylamino)butyl]boronic acid?
The canonical SMILES for [3-methyl-1-(3-phenylpropanoylamino)butyl]boronic acid is CC(C)CC(NC(=O)CCc1ccccc1)B(O)O.
What is the InChIKey of [3-methyl-1-(3-phenylpropanoylamino)butyl]boronic acid?
The InChIKey is YOBVOZZROFMEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BNO3/c1-11(2)10-13(15(18)19)16-14(17)9-8-12-6-4-3-5-7-12/h3-7,11,13,18-19H,8-10H2,1-2H3,(H,16,17).
What are the key properties of [3-methyl-1-(3-phenylpropanoylamino)butyl]boronic acid?
[3-methyl-1-(3-phenylpropanoylamino)butyl]boronic acid has a molecular weight of 263.15 g/mol, XLogP of 1.16, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-(3-phenylpropanoylamino)butyl]boronic acid is sourced from PubChem (CID 3744655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).