[(1R)-1-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid

C14H20BClN2O4 — CID 25183871

IUPAC[(1R)-1-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cccc(Cl)c1)B(O)O
InChIInChI=1S/C14H20BClN2O4/c1-9(2)6-12(15(21)22)18-13(19)8-17-14(20)10-4-3-5-11(16)7-10/h3-5,7,9,12,21-22H,6,8H2,1-2H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeyOVCJMQZLNSDDIL-LBPRGKRZSA-N
MW326.59 g/mol
LogP0.61
Rot. Bonds7

About [(1R)-1-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid (PubChem CID 25183871) has the molecular formula C14H20BClN2O4 and a molecular weight of 326.59 g/mol. Its IUPAC name is [(1R)-1-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
PubChem CID25183871
Molecular FormulaC14H20BClN2O4
Molecular Weight326.59 g/mol
Exact Mass326.12
IUPAC Name[(1R)-1-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cccc(Cl)c1)B(O)O
InChIInChI=1S/C14H20BClN2O4/c1-9(2)6-12(15(21)22)18-13(19)8-17-14(20)10-4-3-5-11(16)7-10/h3-5,7,9,12,21-22H,6,8H2,1-2H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeyOVCJMQZLNSDDIL-LBPRGKRZSA-N
XLogP0.61
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.59
LogP ≤ 50.61
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-[(3,4-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 25183873
(2R)-2-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]propanoic acid
CID 54991487
3-chloro-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide
CID 104981708
3-[[(3-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65494736
3-chloro-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]benzamide
CID 24537992
2,5-dichloro-N-[2-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 59441524
3-chloro-N-[2-[(3-hydroxy-2,2,4-trimethylpentyl)amino]-2-oxoethyl]benzamide
CID 109380818
[(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
2-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]-4-hydroxybutanoic acid
CID 61244023
N-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]-3-methylbenzamide
CID 46654447
N-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]-3-chlorobenzamide
CID 24637788

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid (CID 25183871) is [(1R)-1-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)CNC(=O)c1cccc(Cl)c1)B(O)O.
What is the InChIKey of [(1R)-1-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is OVCJMQZLNSDDIL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20BClN2O4/c1-9(2)6-12(15(21)22)18-13(19)8-17-14(20)10-4-3-5-11(16)7-10/h3-5,7,9,12,21-22H,6,8H2,1-2H3,(H,17,20)(H,18,19)/t12-/m0/s1.
What are the key properties of [(1R)-1-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 326.59 g/mol, XLogP of 0.61, 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-chlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 25183871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).