[(1R)-1-[[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutoxy]boronic acid

C15H19BF4N2O5 — CID 150543297

IUPAC[(1R)-1-[[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutoxy]boronic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1F)OB(O)O
InChIInChI=1S/C15H19BF4N2O5/c1-8(2)5-13(27-16(25)26)22-12(23)7-21-14(24)10-6-9(15(18,19)20)3-4-11(10)17/h3-4,6,8,13,25-26H,5,7H2,1-2H3,(H,21,24)(H,22,23)/t13-/m1/s1
InChIKeyIGILLKMZUOTUDU-CYBMUJFWSA-N
MW394.13 g/mol
LogP1.05
Rot. Bonds8

About [(1R)-1-[[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutoxy]boronic acid

[(1R)-1-[[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutoxy]boronic acid (PubChem CID 150543297) has the molecular formula C15H19BF4N2O5 and a molecular weight of 394.13 g/mol. Its IUPAC name is [(1R)-1-[[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutoxy]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutoxy]boronic acid
PubChem CID150543297
Molecular FormulaC15H19BF4N2O5
Molecular Weight394.13 g/mol
Exact Mass394.13
IUPAC Name[(1R)-1-[[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutoxy]boronic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1F)OB(O)O
InChIInChI=1S/C15H19BF4N2O5/c1-8(2)5-13(27-16(25)26)22-12(23)7-21-14(24)10-6-9(15(18,19)20)3-4-11(10)17/h3-4,6,8,13,25-26H,5,7H2,1-2H3,(H,21,24)(H,22,23)/t13-/m1/s1
InChIKeyIGILLKMZUOTUDU-CYBMUJFWSA-N
XLogP1.05
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.13
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-methylpentanoic acid
CID 119363874
2-fluoro-N-(3-methylbutan-2-yl)-5-(trifluoromethyl)benzamide
CID 18712129
N-(2-amino-2-methylpropyl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 81482573
N-(4-chloro-2-methylbutyl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 114306055
2-fluoro-N-(2,2,3,3-tetrafluoropropyl)-5-(trifluoromethyl)benzamide
CID 103528324
2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-(trifluoromethyl)benzamide
CID 107859943
2-fluoro-N-(3-methylbut-2-enyl)-5-(trifluoromethyl)benzamide
CID 103528233
N-[2-(2-chloroethoxy)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide
CID 114297513
2-fluoro-N-[2-(2-methoxyethylamino)ethyl]-5-(trifluoromethyl)benzamide
CID 82991096
N-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-2-(2-methylpropylamino)-5-(trifluoromethyl)benzamide
CID 70011032
2-fluoro-N-(2-methoxyethoxy)-5-(trifluoromethyl)benzamide
CID 80712032
N-(2-amino-2-ethylbutyl)-2-fluoro-5-(trifluoromethyl)benzamide;hydrochloride
CID 119643636

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutoxy]boronic acid?
The IUPAC name of [(1R)-1-[[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutoxy]boronic acid (CID 150543297) is [(1R)-1-[[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutoxy]boronic acid.
What is the SMILES notation for [(1R)-1-[[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutoxy]boronic acid?
The canonical SMILES for [(1R)-1-[[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutoxy]boronic acid is CC(C)C[C@H](NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1F)OB(O)O.
What is the InChIKey of [(1R)-1-[[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutoxy]boronic acid?
The InChIKey is IGILLKMZUOTUDU-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19BF4N2O5/c1-8(2)5-13(27-16(25)26)22-12(23)7-21-14(24)10-6-9(15(18,19)20)3-4-11(10)17/h3-4,6,8,13,25-26H,5,7H2,1-2H3,(H,21,24)(H,22,23)/t13-/m1/s1.
What are the key properties of [(1R)-1-[[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutoxy]boronic acid?
[(1R)-1-[[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutoxy]boronic acid has a molecular weight of 394.13 g/mol, XLogP of 1.05, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutoxy]boronic acid is sourced from PubChem (CID 150543297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).