[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanoyl]amino]butyl]boronic acid

C23H28BN3O5S — CID 24861288

IUPAC[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2cccnc12)B(O)O
InChIInChI=1S/C23H28BN3O5S/c1-16(2)14-21(24(29)30)26-23(28)19(15-17-8-4-3-5-9-17)27-33(31,32)20-12-6-10-18-11-7-13-25-22(18)20/h3-13,16,19,21,27,29-30H,14-15H2,1-2H3,(H,26,28)/t19-,21-/m0/s1
InChIKeyXBAHBLRHSVRHIC-FPOVZHCZSA-N
MW469.37 g/mol
LogP1.67
Rot. Bonds10

About [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanoyl]amino]butyl]boronic acid

[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanoyl]amino]butyl]boronic acid (PubChem CID 24861288) has the molecular formula C23H28BN3O5S and a molecular weight of 469.37 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanoyl]amino]butyl]boronic acid
PubChem CID24861288
Molecular FormulaC23H28BN3O5S
Molecular Weight469.37 g/mol
Exact Mass469.18
IUPAC Name[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2cccnc12)B(O)O
InChIInChI=1S/C23H28BN3O5S/c1-16(2)14-21(24(29)30)26-23(28)19(15-17-8-4-3-5-9-17)27-33(31,32)20-12-6-10-18-11-7-13-25-22(18)20/h3-13,16,19,21,27,29-30H,14-15H2,1-2H3,(H,26,28)/t19-,21-/m0/s1
InChIKeyXBAHBLRHSVRHIC-FPOVZHCZSA-N
XLogP1.67
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanoyl]amino]butyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-1-amino-3-methylbutyl]boronic acid;(2S)-2-aminopropanoic acid;(2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoic acid
CID 20676067
[(1R)-1-[[(2S)-2-(methanesulfonamido)-3-pyridin-3-ylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 44583188
(2S)-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide
CID 90663081
3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-(quinolin-8-ylsulfonylamino)propanamide
CID 42662381
N-(4-ethylphenyl)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide;N-(4-methylphenyl)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide
CID 159796382
N-methyl-N-(3-methylphenyl)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide
CID 20950529
N-[(2,5-dimethylphenyl)methyl]-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide
CID 20950534
(2R,4S,5S)-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-4-methylsulfanyl-2-(quinolin-8-ylsulfonylamino)butanoyl]amino]octanamide
CID 142241340
[(1R)-3-methyl-1-[[(2S)-2-(naphthalene-1-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid
CID 102483235
[(1R)-1-amino-3-methylbutyl]boronic acid;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoate
CID 20627501
N-ethyl-N-(4-methoxyphenyl)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide
CID 20950537
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide
CID 42758232

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanoyl]amino]butyl]boronic acid (CID 24861288) is [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanoyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2cccnc12)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanoyl]amino]butyl]boronic acid?
The InChIKey is XBAHBLRHSVRHIC-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H28BN3O5S/c1-16(2)14-21(24(29)30)26-23(28)19(15-17-8-4-3-5-9-17)27-33(31,32)20-12-6-10-18-11-7-13-25-22(18)20/h3-13,16,19,21,27,29-30H,14-15H2,1-2H3,(H,26,28)/t19-,21-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanoyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanoyl]amino]butyl]boronic acid has a molecular weight of 469.37 g/mol, XLogP of 1.67, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 24861288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).