[(1R)-1-[[(2S)-2-[[(4-fluorophenyl)sulfonylamino]methyl]-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid

C25H42BFN2O6S — CID 58301815

IUPAC[(1R)-1-[[(2S)-2-[[(4-fluorophenyl)sulfonylamino]methyl]-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid
SMILESCCCCCCCCCC(=O)C[C@@H](CNS(=O)(=O)c1ccc(F)cc1)C(=O)N[C@@H](CC(C)C)B(O)O
InChIInChI=1S/C25H42BFN2O6S/c1-4-5-6-7-8-9-10-11-22(30)17-20(25(31)29-24(26(32)33)16-19(2)3)18-28-36(34,35)23-14-12-21(27)13-15-23/h12-15,19-20,24,28,32-33H,4-11,16-18H2,1-3H3,(H,29,31)/t20-,24-/m0/s1
InChIKeyVFHNKCKLQJMBFR-RDPSFJRHSA-N
MW528.50 g/mol
LogP3.36
Rot. Bonds19

About [(1R)-1-[[(2S)-2-[[(4-fluorophenyl)sulfonylamino]methyl]-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-2-[[(4-fluorophenyl)sulfonylamino]methyl]-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 58301815) has the molecular formula C25H42BFN2O6S and a molecular weight of 528.50 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[[(4-fluorophenyl)sulfonylamino]methyl]-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-[[(4-fluorophenyl)sulfonylamino]methyl]-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID58301815
Molecular FormulaC25H42BFN2O6S
Molecular Weight528.50 g/mol
Exact Mass528.28
IUPAC Name[(1R)-1-[[(2S)-2-[[(4-fluorophenyl)sulfonylamino]methyl]-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid
SMILESCCCCCCCCCC(=O)C[C@@H](CNS(=O)(=O)c1ccc(F)cc1)C(=O)N[C@@H](CC(C)C)B(O)O
InChIInChI=1S/C25H42BFN2O6S/c1-4-5-6-7-8-9-10-11-22(30)17-20(25(31)29-24(26(32)33)16-19(2)3)18-28-36(34,35)23-14-12-21(27)13-15-23/h12-15,19-20,24,28,32-33H,4-11,16-18H2,1-3H3,(H,29,31)/t20-,24-/m0/s1
InChIKeyVFHNKCKLQJMBFR-RDPSFJRHSA-N
XLogP3.36
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-1-[[(2S)-2-[[(4-fluorophenyl)sulfonylamino]methyl]-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid with MolForge

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Related Compounds

[(1R)-1-[[(2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 58301973
4-fluoro-N-(2-hydroxypropyl)benzenesulfonamide
CID 43394414
(2R)-N-dodecyl-2-(2-methylpropyl)-4-oxohenicosanamide
CID 158633377
2-[(2-benzyl-4-oxooctanoyl)amino]-4-methylpentanoic acid
CID 174301937
4-hexyl-N-(2-hydroxypropyl)benzenesulfonamide
CID 84558138
3-[(4-fluorophenyl)sulfonylamino]-N-[4-(hexylsulfamoyl)phenyl]propanamide
CID 17192252
4-fluoro-N-[2-(methylamino)propyl]benzenesulfonamide
CID 103512475
2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-pentylpropanamide
CID 133149701
3-[(4-fluorophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936683
(4R)-4-(aminomethyl)-2-methyldodecan-6-one
CID 126693960
4-[(4-fluorophenyl)sulfonylamino]-N-heptan-2-ylbenzamide
CID 43019430
N-[(2R)-2-(ethylamino)propyl]-4-fluorobenzenesulfonamide;hydrochloride
CID 120664997

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-[[(4-fluorophenyl)sulfonylamino]methyl]-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-[[(4-fluorophenyl)sulfonylamino]methyl]-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid (CID 58301815) is [(1R)-1-[[(2S)-2-[[(4-fluorophenyl)sulfonylamino]methyl]-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-[[(4-fluorophenyl)sulfonylamino]methyl]-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-[[(4-fluorophenyl)sulfonylamino]methyl]-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid is CCCCCCCCCC(=O)C[C@@H](CNS(=O)(=O)c1ccc(F)cc1)C(=O)N[C@@H](CC(C)C)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-[[(4-fluorophenyl)sulfonylamino]methyl]-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is VFHNKCKLQJMBFR-RDPSFJRHSA-N. The full InChI is InChI=1S/C25H42BFN2O6S/c1-4-5-6-7-8-9-10-11-22(30)17-20(25(31)29-24(26(32)33)16-19(2)3)18-28-36(34,35)23-14-12-21(27)13-15-23/h12-15,19-20,24,28,32-33H,4-11,16-18H2,1-3H3,(H,29,31)/t20-,24-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-[[(4-fluorophenyl)sulfonylamino]methyl]-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-2-[[(4-fluorophenyl)sulfonylamino]methyl]-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 528.50 g/mol, XLogP of 3.36, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-[[(4-fluorophenyl)sulfonylamino]methyl]-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 58301815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).