[(1R)-1-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methoxypropanoyl]amino]-4-phenylbutyl]boronic acid

C22H25BN2O6 — CID 168920044

IUPAC[(1R)-1-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methoxypropanoyl]amino]-4-phenylbutyl]boronic acid
SMILESCOC[C@H](C(=O)N[C@@H](CCCc1ccccc1)B(O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H25BN2O6/c1-31-14-18(25-21(27)16-11-5-6-12-17(16)22(25)28)20(26)24-19(23(29)30)13-7-10-15-8-3-2-4-9-15/h2-6,8-9,11-12,18-19,29-30H,7,10,13-14H2,1H3,(H,24,26)/t18-,19+/m1/s1
InChIKeyKDUOVPZPHOWSPR-MOPGFXCFSA-N
MW424.26 g/mol
LogP0.82
Rot. Bonds10

About [(1R)-1-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methoxypropanoyl]amino]-4-phenylbutyl]boronic acid

[(1R)-1-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methoxypropanoyl]amino]-4-phenylbutyl]boronic acid (PubChem CID 168920044) has the molecular formula C22H25BN2O6 and a molecular weight of 424.26 g/mol. Its IUPAC name is [(1R)-1-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methoxypropanoyl]amino]-4-phenylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methoxypropanoyl]amino]-4-phenylbutyl]boronic acid
PubChem CID168920044
Molecular FormulaC22H25BN2O6
Molecular Weight424.26 g/mol
Exact Mass424.18
IUPAC Name[(1R)-1-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methoxypropanoyl]amino]-4-phenylbutyl]boronic acid
SMILESCOC[C@H](C(=O)N[C@@H](CCCc1ccccc1)B(O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H25BN2O6/c1-31-14-18(25-21(27)16-11-5-6-12-17(16)22(25)28)20(26)24-19(23(29)30)13-7-10-15-8-3-2-4-9-15/h2-6,8-9,11-12,18-19,29-30H,7,10,13-14H2,1H3,(H,24,26)/t18-,19+/m1/s1
InChIKeyKDUOVPZPHOWSPR-MOPGFXCFSA-N
XLogP0.82
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.26
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-3-methoxy-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide
CID 174060660
[1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid
CID 174051799
[(1R)-1-[[(2R)-3-methoxy-2-[[2-[(2R)-5-oxopyrrolidin-2-yl]acetyl]amino]propanoyl]amino]-4-phenylbutyl]boronic acid
CID 174072177
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid
CID 102042590
methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-6-oxohexanoate
CID 10961092
[1-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] acetate
CID 121475879
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365
(3S)-3-(1,3-dioxoisoindol-2-yl)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 165366864
(2R)-2-[[2-(1,3-dioxoisoindol-2-yl)-6-hydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 70273266
2-(1,3-dioxoisoindol-2-yl)-3-phenyl-N-(1-phenylethyl)propanamide
CID 3148598
(2S)-N-[(2S)-butan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 2597519
2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxybutyl)-4-methylpentanamide
CID 110418001

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methoxypropanoyl]amino]-4-phenylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methoxypropanoyl]amino]-4-phenylbutyl]boronic acid (CID 168920044) is [(1R)-1-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methoxypropanoyl]amino]-4-phenylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methoxypropanoyl]amino]-4-phenylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methoxypropanoyl]amino]-4-phenylbutyl]boronic acid is COC[C@H](C(=O)N[C@@H](CCCc1ccccc1)B(O)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(1R)-1-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methoxypropanoyl]amino]-4-phenylbutyl]boronic acid?
The InChIKey is KDUOVPZPHOWSPR-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H25BN2O6/c1-31-14-18(25-21(27)16-11-5-6-12-17(16)22(25)28)20(26)24-19(23(29)30)13-7-10-15-8-3-2-4-9-15/h2-6,8-9,11-12,18-19,29-30H,7,10,13-14H2,1H3,(H,24,26)/t18-,19+/m1/s1.
What are the key properties of [(1R)-1-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methoxypropanoyl]amino]-4-phenylbutyl]boronic acid?
[(1R)-1-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methoxypropanoyl]amino]-4-phenylbutyl]boronic acid has a molecular weight of 424.26 g/mol, XLogP of 0.82, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methoxypropanoyl]amino]-4-phenylbutyl]boronic acid is sourced from PubChem (CID 168920044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).