[(1R)-1-[[2-[[(2Z,4Z)-3,6-dichloro-2-methylhepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid

C15H23BCl2N2O4 — CID 174152111

IUPAC[(1R)-1-[[2-[[(2Z,4Z)-3,6-dichloro-2-methylhepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid
SMILESC=C(Cl)/C=C\C(Cl)=C(/C)C(=O)NCC(=O)N[C@@H](CC(C)C)B(O)O
InChIInChI=1S/C15H23BCl2N2O4/c1-9(2)7-13(16(23)24)20-14(21)8-19-15(22)11(4)12(18)6-5-10(3)17/h5-6,9,13,23-24H,3,7-8H2,1-2,4H3,(H,19,22)(H,20,21)/b6-5-,12-11-/t13-/m0/s1
InChIKeyLDKOKOUJMWXGHC-BIMQGXNQSA-N
MW377.08 g/mol
LogP1.47
Rot. Bonds9

About [(1R)-1-[[2-[[(2Z,4Z)-3,6-dichloro-2-methylhepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[2-[[(2Z,4Z)-3,6-dichloro-2-methylhepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid (PubChem CID 174152111) has the molecular formula C15H23BCl2N2O4 and a molecular weight of 377.08 g/mol. Its IUPAC name is [(1R)-1-[[2-[[(2Z,4Z)-3,6-dichloro-2-methylhepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[2-[[(2Z,4Z)-3,6-dichloro-2-methylhepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid
PubChem CID174152111
Molecular FormulaC15H23BCl2N2O4
Molecular Weight377.08 g/mol
Exact Mass376.11
IUPAC Name[(1R)-1-[[2-[[(2Z,4Z)-3,6-dichloro-2-methylhepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid
SMILESC=C(Cl)/C=C\C(Cl)=C(/C)C(=O)NCC(=O)N[C@@H](CC(C)C)B(O)O
InChIInChI=1S/C15H23BCl2N2O4/c1-9(2)7-13(16(23)24)20-14(21)8-19-15(22)11(4)12(18)6-5-10(3)17/h5-6,9,13,23-24H,3,7-8H2,1-2,4H3,(H,19,22)(H,20,21)/b6-5-,12-11-/t13-/m0/s1
InChIKeyLDKOKOUJMWXGHC-BIMQGXNQSA-N
XLogP1.47
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.08
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-[[2-[[(2Z,4Z)-6-bromo-3-chlorohepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 163427321
[(1R)-1-[(2-aminoacetyl)amino]-3-methylbutyl]boronic acid
CID 53362658
[1-[[2-[(2-acetamido-4-methylpentanoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 142234996
[(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-[(6-bromo-2,3-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 145402563
[(1R)-1-[[2-[(3-bromo-2,6-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 145402716
[3-methyl-1-(3-phenylpropanoylamino)butyl]boronic acid
CID 3744655
[(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 118989385
[(1R)-1-[[2-[[2,5-dibromo-3-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 145402830
2-hydroxypropane-1,2,3-tricarboxylic acid;[(1R)-3-methyl-1-[[2-[(2,3,5-trichlorobenzoyl)amino]acetyl]amino]butyl]boronic acid
CID 175673881
2-amino-N-[2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]acetamide
CID 11644816

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[2-[[(2Z,4Z)-3,6-dichloro-2-methylhepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[2-[[(2Z,4Z)-3,6-dichloro-2-methylhepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid (CID 174152111) is [(1R)-1-[[2-[[(2Z,4Z)-3,6-dichloro-2-methylhepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[2-[[(2Z,4Z)-3,6-dichloro-2-methylhepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[2-[[(2Z,4Z)-3,6-dichloro-2-methylhepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid is C=C(Cl)/C=C\C(Cl)=C(/C)C(=O)NCC(=O)N[C@@H](CC(C)C)B(O)O.
What is the InChIKey of [(1R)-1-[[2-[[(2Z,4Z)-3,6-dichloro-2-methylhepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is LDKOKOUJMWXGHC-BIMQGXNQSA-N. The full InChI is InChI=1S/C15H23BCl2N2O4/c1-9(2)7-13(16(23)24)20-14(21)8-19-15(22)11(4)12(18)6-5-10(3)17/h5-6,9,13,23-24H,3,7-8H2,1-2,4H3,(H,19,22)(H,20,21)/b6-5-,12-11-/t13-/m0/s1.
What are the key properties of [(1R)-1-[[2-[[(2Z,4Z)-3,6-dichloro-2-methylhepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[2-[[(2Z,4Z)-3,6-dichloro-2-methylhepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 377.08 g/mol, XLogP of 1.47, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[2-[[(2Z,4Z)-3,6-dichloro-2-methylhepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 174152111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).