[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid

C14H19BCl2N2O4 — CID 25183872

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IUPAC[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O
InChIInChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)10-6-9(16)3-4-11(10)17/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1
InChIKeyMXAYKZJJDUDWDS-LBPRGKRZSA-N
MW361.03 g/mol
LogP1.27
Rot. Bonds7

About [(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid (PubChem CID 25183872) has the molecular formula C14H19BCl2N2O4 and a molecular weight of 361.03 g/mol. Its IUPAC name is [(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
PubChem CID25183872
Molecular FormulaC14H19BCl2N2O4
Molecular Weight361.03 g/mol
Exact Mass360.08
IUPAC Name[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O
InChIInChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)10-6-9(16)3-4-11(10)17/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1
InChIKeyMXAYKZJJDUDWDS-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

N-butyl-2-chlorobenzamide
CID 347041
Jnj-63533054
CID 2548547
N-(2-amino-2-oxoethyl)-4-chlorobenzamide
CID 350021
2,5-dichloro-N-(2-morpholin-4-ylethyl)benzamide
CID 567688
N-(2-Amino-2-oxoethyl)-3-chlorobenzamide
CID 676589
3-chloro-N-(3-methylbutyl)benzamide
CID 669768
3-chloro-N-(2-methylpropyl)benzamide
CID 587374
2-Chloro-N-isobutylbenzamide
CID 220920
[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-methylbutanoyl]amino]-3-methylbutyl]boronic acid
CID 168297390
3-chloro-N-[2-oxo-2-(1-phenylethylamino)ethyl]benzamide
CID 4879329
N-[2-(azocan-1-yl)-2-oxoethyl]-2-chlorobenzamide
CID 25162341
N-(2-Aminoethyl)-3-chlorobenzamide
CID 10726651

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid (CID 25183872) is [(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O.
What is the InChIKey of [(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is MXAYKZJJDUDWDS-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)10-6-9(16)3-4-11(10)17/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-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[2-[(2,5-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-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 25183872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).