[(1R)-3-methyl-1-[[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid

C25H31BN2O5S — CID 44583212

IUPAC[(1R)-3-methyl-1-[[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
InChIInChI=1S/C25H31BN2O5S/c1-17(2)15-24(26(30)31)27-25(29)23(28-34(32,33)21-13-11-18(3)12-14-21)16-20-9-6-8-19-7-4-5-10-22(19)20/h4-14,17,23-24,28,30-31H,15-16H2,1-3H3,(H,27,29)/t23-,24-/m0/s1
InChIKeyJBYKRRHJTWOIHX-ZEQRLZLVSA-N
MW482.41 g/mol
LogP2.58
Rot. Bonds10

About [(1R)-3-methyl-1-[[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid

[(1R)-3-methyl-1-[[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid (PubChem CID 44583212) has the molecular formula C25H31BN2O5S and a molecular weight of 482.41 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid
PubChem CID44583212
Molecular FormulaC25H31BN2O5S
Molecular Weight482.41 g/mol
Exact Mass482.20
IUPAC Name[(1R)-3-methyl-1-[[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
InChIInChI=1S/C25H31BN2O5S/c1-17(2)15-24(26(30)31)27-25(29)23(28-34(32,33)21-13-11-18(3)12-14-21)16-20-9-6-8-19-7-4-5-10-22(19)20/h4-14,17,23-24,28,30-31H,15-16H2,1-3H3,(H,27,29)/t23-,24-/m0/s1
InChIKeyJBYKRRHJTWOIHX-ZEQRLZLVSA-N
XLogP2.58
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

J-2156
CID 11442741
(S)-3-Methyl-2-(naphthalene-1-sulfonylamino)-pentanoic acid ((S)-1-benzyl-2-oxo-ethyl)-amide
CID 44356399
(2S)-N-[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]-2-(methanesulfonamido)-3-naphthalen-1-ylpropanamide
CID 44583190
(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]pentanediamide
CID 118234449
[(1R)-1-[[(2S)-2-(cyclohexanecarbonylamino)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 44583090
[(1R)-1-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 44583187
Ala(1-naph)-boroLeu
CID 5351432
(S)-3-(4-Aminomethyl-phenyl)-N-isopropyl-N-methyl-2-(naphthalene-2-sulfonylamino)-propionamide
CID 10048854
(2S)-3-methyl-2-(naphthalen-2-ylsulfonylamino)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 10993852
(S)-3-(4-Aminomethyl-phenyl)-N-cyclopentyl-N-methyl-2-(naphthalene-2-sulfonylamino)-propionamide
CID 11754250
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 44309707
(2R)-N-hydroxy-2-[3-methylbutyl(naphthalen-2-ylsulfonyl)amino]-4-phenylbutanamide
CID 44608939

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-methyl-1-[[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid (CID 44583212) is [(1R)-3-methyl-1-[[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid is Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@H](CC(C)C)B(O)O)cc1.
What is the InChIKey of [(1R)-3-methyl-1-[[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid?
The InChIKey is JBYKRRHJTWOIHX-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H31BN2O5S/c1-17(2)15-24(26(30)31)27-25(29)23(28-34(32,33)21-13-11-18(3)12-14-21)16-20-9-6-8-19-7-4-5-10-22(19)20/h4-14,17,23-24,28,30-31H,15-16H2,1-3H3,(H,27,29)/t23-,24-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid has a molecular weight of 482.41 g/mol, XLogP of 2.58, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 44583212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).