[(1R)-1-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid

C14H19BCl2N2O4 — CID 25183873

IUPAC[(1R)-1-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)B(O)O
InChIInChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)9-3-4-10(16)11(17)6-9/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1
InChIKeyDKCJZNJBLGQHEY-LBPRGKRZSA-N
MW361.03 g/mol
LogP1.27
Rot. Bonds7

About [(1R)-1-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid (PubChem CID 25183873) has the molecular formula C14H19BCl2N2O4 and a molecular weight of 361.03 g/mol. Its IUPAC name is [(1R)-1-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
PubChem CID25183873
Molecular FormulaC14H19BCl2N2O4
Molecular Weight361.03 g/mol
Exact Mass360.08
IUPAC Name[(1R)-1-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)B(O)O
InChIInChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)9-3-4-10(16)11(17)6-9/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1
InChIKeyDKCJZNJBLGQHEY-LBPRGKRZSA-N
XLogP1.27
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.03
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 25183871
[(1R)-1-[[2-[(3-bromo-2,6-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 145402716
[(1R)-1-[[2-[(6-bromo-2,3-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 145402563
3,4-dichloro-N-[2-(3-methylbutylamino)-2-oxoethyl]benzamide
CID 27556673
3,4-dichloro-N-[(2S)-4-methylpentan-2-yl]benzamide
CID 59897100
2,5-dichloro-N-[2-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 59441524
3,4-dichloro-N-[2-[2-(methylamino)propylamino]-2-oxoethyl]benzamide;hydrochloride
CID 120828973
2-methylpropyl 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 24657372
(2R)-2-[(3,4-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 78975640
3,4-dichloro-N-(1-hydroxy-4-methylpentan-2-yl)benzamide
CID 61246469
3,4-dichloro-N-[2-[[(2R)-2-(ethylamino)propyl]amino]-2-oxoethyl]benzamide;hydrochloride
CID 120652500
N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-3,4-dichlorobenzamide
CID 9295430

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid (CID 25183873) is [(1R)-1-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)B(O)O.
What is the InChIKey of [(1R)-1-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is DKCJZNJBLGQHEY-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)9-3-4-10(16)11(17)6-9/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1.
What are the key properties of [(1R)-1-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 361.03 g/mol, XLogP of 1.27, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 25183873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).