[(1R)-1-[[(2S)-2-(benzylsulfonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid

C23H30BN3O5S — CID 165382079

IUPAC[(1R)-1-[[(2S)-2-(benzylsulfonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)Cc1ccccc1)B(O)O
InChIInChI=1S/C23H30BN3O5S/c1-16(2)12-22(24(29)30)26-23(28)21(13-18-14-25-20-11-7-6-10-19(18)20)27-33(31,32)15-17-8-4-3-5-9-17/h3-11,14,16,21-22,25,27,29-30H,12-13,15H2,1-2H3,(H,26,28)/t21-,22-/m0/s1
InChIKeyXUIDJXCVXNTDND-VXKWHMMOSA-N
MW471.39 g/mol
LogP1.74
Rot. Bonds11

About [(1R)-1-[[(2S)-2-(benzylsulfonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-2-(benzylsulfonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 165382079) has the molecular formula C23H30BN3O5S and a molecular weight of 471.39 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-(benzylsulfonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-(benzylsulfonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID165382079
Molecular FormulaC23H30BN3O5S
Molecular Weight471.39 g/mol
Exact Mass471.20
IUPAC Name[(1R)-1-[[(2S)-2-(benzylsulfonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)Cc1ccccc1)B(O)O
InChIInChI=1S/C23H30BN3O5S/c1-16(2)12-22(24(29)30)26-23(28)21(13-18-14-25-20-11-7-6-10-19(18)20)27-33(31,32)15-17-8-4-3-5-9-17/h3-11,14,16,21-22,25,27,29-30H,12-13,15H2,1-2H3,(H,26,28)/t21-,22-/m0/s1
InChIKeyXUIDJXCVXNTDND-VXKWHMMOSA-N
XLogP1.74
TPSA131.52 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 51.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutyl]boronic acid
CID 167613726
[(1R)-1-[[(2S)-2-[(2-cyclopropylacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid
CID 165382044
2-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoyl]ethanethioic S-acid
CID 162427190
(2S)-2-(dimethylsulfamoylamino)-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 110286320
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25232584
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18236820
2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 14308361
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
2-(ethylsulfamoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 114805226
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
CID 44576252
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18489027
2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18222164

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-(benzylsulfonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-(benzylsulfonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid (CID 165382079) is [(1R)-1-[[(2S)-2-(benzylsulfonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-(benzylsulfonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-(benzylsulfonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)Cc1ccccc1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-(benzylsulfonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is XUIDJXCVXNTDND-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H30BN3O5S/c1-16(2)12-22(24(29)30)26-23(28)21(13-18-14-25-20-11-7-6-10-19(18)20)27-33(31,32)15-17-8-4-3-5-9-17/h3-11,14,16,21-22,25,27,29-30H,12-13,15H2,1-2H3,(H,26,28)/t21-,22-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-(benzylsulfonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-2-(benzylsulfonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 471.39 g/mol, XLogP of 1.74, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-(benzylsulfonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 165382079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).