2-hydroxypropane-1,2,3-tricarboxylic acid;[(1R)-3-methyl-1-[[2-[(2,3,5-trichlorobenzoyl)amino]acetyl]amino]butyl]boronic acid

C20H26BCl3N2O11 — CID 175673881

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;[(1R)-3-methyl-1-[[2-[(2,3,5-trichlorobenzoyl)amino]acetyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)cc(Cl)c1Cl)B(O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C14H18BCl3N2O4.C6H8O7/c1-7(2)3-11(15(23)24)20-12(21)6-19-14(22)9-4-8(16)5-10(17)13(9)18;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-5,7,11,23-24H,3,6H2,1-2H3,(H,19,22)(H,20,21);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t11-;/m0./s1
InChIKeyNYEUBRQOXHRXSQ-MERQFXBCSA-N
MW587.60 g/mol
LogP0.67
Rot. Bonds12

About 2-hydroxypropane-1,2,3-tricarboxylic acid;[(1R)-3-methyl-1-[[2-[(2,3,5-trichlorobenzoyl)amino]acetyl]amino]butyl]boronic acid

2-hydroxypropane-1,2,3-tricarboxylic acid;[(1R)-3-methyl-1-[[2-[(2,3,5-trichlorobenzoyl)amino]acetyl]amino]butyl]boronic acid (PubChem CID 175673881) has the molecular formula C20H26BCl3N2O11 and a molecular weight of 587.60 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;[(1R)-3-methyl-1-[[2-[(2,3,5-trichlorobenzoyl)amino]acetyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;[(1R)-3-methyl-1-[[2-[(2,3,5-trichlorobenzoyl)amino]acetyl]amino]butyl]boronic acid
PubChem CID175673881
Molecular FormulaC20H26BCl3N2O11
Molecular Weight587.60 g/mol
Exact Mass586.07
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;[(1R)-3-methyl-1-[[2-[(2,3,5-trichlorobenzoyl)amino]acetyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)cc(Cl)c1Cl)B(O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C14H18BCl3N2O4.C6H8O7/c1-7(2)3-11(15(23)24)20-12(21)6-19-14(22)9-4-8(16)5-10(17)13(9)18;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-5,7,11,23-24H,3,6H2,1-2H3,(H,19,22)(H,20,21);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t11-;/m0./s1
InChIKeyNYEUBRQOXHRXSQ-MERQFXBCSA-N
XLogP0.67
TPSA230.79 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.60
LogP ≤ 50.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2,5-dichloro-N-[2-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 59441524
[(1R)-1-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 25183873
[(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
CID 175054008
CID 175054008
[1-[[4-(2,5-dichloro-4-deuteriophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 159552392
[(1R)-1-[[2-[[2,5-dibromo-3-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 145402830
CID 123415418
CID 123415418
[1-[[4-(3,6-dichloro-2,4-dideuteriophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 159552394
3-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 91795654
[3-methyl-1-(3-phenylpropanoylamino)butyl]boronic acid
CID 3744655

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;[(1R)-3-methyl-1-[[2-[(2,3,5-trichlorobenzoyl)amino]acetyl]amino]butyl]boronic acid?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;[(1R)-3-methyl-1-[[2-[(2,3,5-trichlorobenzoyl)amino]acetyl]amino]butyl]boronic acid (CID 175673881) is 2-hydroxypropane-1,2,3-tricarboxylic acid;[(1R)-3-methyl-1-[[2-[(2,3,5-trichlorobenzoyl)amino]acetyl]amino]butyl]boronic acid.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;[(1R)-3-methyl-1-[[2-[(2,3,5-trichlorobenzoyl)amino]acetyl]amino]butyl]boronic acid?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;[(1R)-3-methyl-1-[[2-[(2,3,5-trichlorobenzoyl)amino]acetyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)cc(Cl)c1Cl)B(O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;[(1R)-3-methyl-1-[[2-[(2,3,5-trichlorobenzoyl)amino]acetyl]amino]butyl]boronic acid?
The InChIKey is NYEUBRQOXHRXSQ-MERQFXBCSA-N. The full InChI is InChI=1S/C14H18BCl3N2O4.C6H8O7/c1-7(2)3-11(15(23)24)20-12(21)6-19-14(22)9-4-8(16)5-10(17)13(9)18;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-5,7,11,23-24H,3,6H2,1-2H3,(H,19,22)(H,20,21);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t11-;/m0./s1.
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;[(1R)-3-methyl-1-[[2-[(2,3,5-trichlorobenzoyl)amino]acetyl]amino]butyl]boronic acid?
2-hydroxypropane-1,2,3-tricarboxylic acid;[(1R)-3-methyl-1-[[2-[(2,3,5-trichlorobenzoyl)amino]acetyl]amino]butyl]boronic acid has a molecular weight of 587.60 g/mol, XLogP of 0.67, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;[(1R)-3-methyl-1-[[2-[(2,3,5-trichlorobenzoyl)amino]acetyl]amino]butyl]boronic acid is sourced from PubChem (CID 175673881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).