[1-[[2-[(2-chloro-4-methoxybenzoyl)amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid

C19H30BClN2O5 — CID 155559396

IUPAC[1-[[2-[(2-chloro-4-methoxybenzoyl)amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid
SMILESCOc1ccc(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)B(O)O)c(Cl)c1
InChIInChI=1S/C19H30BClN2O5/c1-11(2)8-16(19(25)23-17(20(26)27)9-12(3)4)22-18(24)14-7-6-13(28-5)10-15(14)21/h6-7,10-12,16-17,26-27H,8-9H2,1-5H3,(H,22,24)(H,23,25)
InChIKeyIUZAVACFOSUDSF-UHFFFAOYSA-N
MW412.72 g/mol
LogP2.04
Rot. Bonds10

About [1-[[2-[(2-chloro-4-methoxybenzoyl)amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid

[1-[[2-[(2-chloro-4-methoxybenzoyl)amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 155559396) has the molecular formula C19H30BClN2O5 and a molecular weight of 412.72 g/mol. Its IUPAC name is [1-[[2-[(2-chloro-4-methoxybenzoyl)amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[1-[[2-[(2-chloro-4-methoxybenzoyl)amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID155559396
Molecular FormulaC19H30BClN2O5
Molecular Weight412.72 g/mol
Exact Mass412.19
IUPAC Name[1-[[2-[(2-chloro-4-methoxybenzoyl)amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid
SMILESCOc1ccc(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)B(O)O)c(Cl)c1
InChIInChI=1S/C19H30BClN2O5/c1-11(2)8-16(19(25)23-17(20(26)27)9-12(3)4)22-18(24)14-7-6-13(28-5)10-15(14)21/h6-7,10-12,16-17,26-27H,8-9H2,1-5H3,(H,22,24)(H,23,25)
InChIKeyIUZAVACFOSUDSF-UHFFFAOYSA-N
XLogP2.04
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.72
LogP ≤ 52.04
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

[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)propanoyl]amino]-3-methylbutyl]boronic acid
CID 127029686
2,4-dichloro-N-[1-(3-methoxyanilino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 43001585
(2R)-2-[(2-fluoro-4-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 103804241
2,4-dichloro-N-[(2S)-1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 52510980
2,4-dichloro-N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 52990853
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide
CID 40804285
2,4-dichloro-N-[1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 78783255
(2S)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 115412933
(2S)-2-[(2-chloro-4-iodobenzoyl)amino]-4-methylpentanoic acid
CID 119361057
2,4-dichloro-N-[1-[(2-chlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 18270630
2,4-dichloro-N-[(2S)-1-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylanilino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 98399123
2,4-dichloro-N-[(2S)-1-(3-hydroxypropylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 98001708

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[(2-chloro-4-methoxybenzoyl)amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [1-[[2-[(2-chloro-4-methoxybenzoyl)amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid (CID 155559396) is [1-[[2-[(2-chloro-4-methoxybenzoyl)amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [1-[[2-[(2-chloro-4-methoxybenzoyl)amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [1-[[2-[(2-chloro-4-methoxybenzoyl)amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid is COc1ccc(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)B(O)O)c(Cl)c1.
What is the InChIKey of [1-[[2-[(2-chloro-4-methoxybenzoyl)amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is IUZAVACFOSUDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BClN2O5/c1-11(2)8-16(19(25)23-17(20(26)27)9-12(3)4)22-18(24)14-7-6-13(28-5)10-15(14)21/h6-7,10-12,16-17,26-27H,8-9H2,1-5H3,(H,22,24)(H,23,25).
What are the key properties of [1-[[2-[(2-chloro-4-methoxybenzoyl)amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid?
[1-[[2-[(2-chloro-4-methoxybenzoyl)amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 412.72 g/mol, XLogP of 2.04, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[(2-chloro-4-methoxybenzoyl)amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 155559396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).