[(1R)-1-[[(2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid

C21H35BN2O6S — CID 58301973

IUPAC[(1R)-1-[[(2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCCCCc1ccc(C(=O)C[C@@H](CNS(C)(=O)=O)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
InChIInChI=1S/C21H35BN2O6S/c1-5-6-7-16-8-10-17(11-9-16)19(25)13-18(14-23-31(4,29)30)21(26)24-20(22(27)28)12-15(2)3/h8-11,15,18,20,23,27-28H,5-7,12-14H2,1-4H3,(H,24,26)/t18-,20-/m0/s1
InChIKeyBDXNWOPXKVULCF-ICSRJNTNSA-N
MW454.40 g/mol
LogP1.31
Rot. Bonds14

About [(1R)-1-[[(2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 58301973) has the molecular formula C21H35BN2O6S and a molecular weight of 454.40 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID58301973
Molecular FormulaC21H35BN2O6S
Molecular Weight454.40 g/mol
Exact Mass454.23
IUPAC Name[(1R)-1-[[(2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCCCCc1ccc(C(=O)C[C@@H](CNS(C)(=O)=O)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
InChIInChI=1S/C21H35BN2O6S/c1-5-6-7-16-8-10-17(11-9-16)19(25)13-18(14-23-31(4,29)30)21(26)24-20(22(27)28)12-15(2)3/h8-11,15,18,20,23,27-28H,5-7,12-14H2,1-4H3,(H,24,26)/t18-,20-/m0/s1
InChIKeyBDXNWOPXKVULCF-ICSRJNTNSA-N
XLogP1.31
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]butanoyl]amino]-3-methylbutyl]boronic acid
CID 159930299
[(1R)-1-[[(2S)-4-(4-butylphenyl)-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 58302020
[(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-(pyrazol-1-ylmethyl)butanoyl]amino]-3-methylbutyl]boronic acid
CID 58301576
(2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxobutanamide
CID 58301665
1-(4-butylphenyl)-3-methylbutan-1-one
CID 43160107
[(1R)-1-[[(2S)-2-[[(4-fluorophenyl)sulfonylamino]methyl]-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid
CID 58301815
[(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid
CID 158525934
5-(4-butylphenyl)-3-methyl-5-oxopentanoic acid
CID 2757308
[(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride
CID 162332531
[(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-methylbutyl]boronic acid
CID 58301733
[(1R)-1-[[(2S,3R)-2-[(4-butylbenzoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutoxy]boronic acid
CID 142779704
[(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid
CID 161331191

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid (CID 58301973) is [(1R)-1-[[(2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid is CCCCc1ccc(C(=O)C[C@@H](CNS(C)(=O)=O)C(=O)N[C@@H](CC(C)C)B(O)O)cc1.
What is the InChIKey of [(1R)-1-[[(2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is BDXNWOPXKVULCF-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H35BN2O6S/c1-5-6-7-16-8-10-17(11-9-16)19(25)13-18(14-23-31(4,29)30)21(26)24-20(22(27)28)12-15(2)3/h8-11,15,18,20,23,27-28H,5-7,12-14H2,1-4H3,(H,24,26)/t18-,20-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 454.40 g/mol, XLogP of 1.31, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 58301973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).