[(1R)-1-[[(2R)-3-methoxy-2-[[2-(trifluoromethyl)pyrimidine-4-carbonyl]amino]propanoyl]amino]-3-phenoxypropyl]boronic acid

C19H22BF3N4O6 — CID 168920220

IUPAC[(1R)-1-[[(2R)-3-methoxy-2-[[2-(trifluoromethyl)pyrimidine-4-carbonyl]amino]propanoyl]amino]-3-phenoxypropyl]boronic acid
SMILESCOC[C@@H](NC(=O)c1ccnc(C(F)(F)F)n1)C(=O)N[C@@H](CCOc1ccccc1)B(O)O
InChIInChI=1S/C19H22BF3N4O6/c1-32-11-14(25-16(28)13-7-9-24-18(26-13)19(21,22)23)17(29)27-15(20(30)31)8-10-33-12-5-3-2-4-6-12/h2-7,9,14-15,30-31H,8,10-11H2,1H3,(H,25,28)(H,27,29)/t14-,15+/m1/s1
InChIKeyKWJFCGASJBBHSU-CABCVRRESA-N
MW470.21 g/mol
LogP0.21
Rot. Bonds11

About [(1R)-1-[[(2R)-3-methoxy-2-[[2-(trifluoromethyl)pyrimidine-4-carbonyl]amino]propanoyl]amino]-3-phenoxypropyl]boronic acid

[(1R)-1-[[(2R)-3-methoxy-2-[[2-(trifluoromethyl)pyrimidine-4-carbonyl]amino]propanoyl]amino]-3-phenoxypropyl]boronic acid (PubChem CID 168920220) has the molecular formula C19H22BF3N4O6 and a molecular weight of 470.21 g/mol. Its IUPAC name is [(1R)-1-[[(2R)-3-methoxy-2-[[2-(trifluoromethyl)pyrimidine-4-carbonyl]amino]propanoyl]amino]-3-phenoxypropyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2R)-3-methoxy-2-[[2-(trifluoromethyl)pyrimidine-4-carbonyl]amino]propanoyl]amino]-3-phenoxypropyl]boronic acid
PubChem CID168920220
Molecular FormulaC19H22BF3N4O6
Molecular Weight470.21 g/mol
Exact Mass470.16
IUPAC Name[(1R)-1-[[(2R)-3-methoxy-2-[[2-(trifluoromethyl)pyrimidine-4-carbonyl]amino]propanoyl]amino]-3-phenoxypropyl]boronic acid
SMILESCOC[C@@H](NC(=O)c1ccnc(C(F)(F)F)n1)C(=O)N[C@@H](CCOc1ccccc1)B(O)O
InChIInChI=1S/C19H22BF3N4O6/c1-32-11-14(25-16(28)13-7-9-24-18(26-13)19(21,22)23)17(29)27-15(20(30)31)8-10-33-12-5-3-2-4-6-12/h2-7,9,14-15,30-31H,8,10-11H2,1H3,(H,25,28)(H,27,29)/t14-,15+/m1/s1
InChIKeyKWJFCGASJBBHSU-CABCVRRESA-N
XLogP0.21
TPSA142.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.21
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
CID 168920163
[3-(4-chloro-3-fluorophenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid
CID 174050911
[1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid
CID 174051799
[3-(4-chloro-2-methylphenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid
CID 174051411
[4-(4-fluorophenyl)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
CID 174051569
1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethylboronic acid
CID 168920116
[4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid
CID 123996973
[(1R)-1-[[3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid
CID 168920322
N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]pyridine-3-carboxamide
CID 168920141
5-[2-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]phenyl]pentan-2-ylboronic acid
CID 174051925
methyl (2R)-2-[(2-methylpyrimidine-4-carbonyl)amino]-3-phenylpropanoate
CID 99803493
[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]carbamic acid
CID 174049843

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2R)-3-methoxy-2-[[2-(trifluoromethyl)pyrimidine-4-carbonyl]amino]propanoyl]amino]-3-phenoxypropyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2R)-3-methoxy-2-[[2-(trifluoromethyl)pyrimidine-4-carbonyl]amino]propanoyl]amino]-3-phenoxypropyl]boronic acid (CID 168920220) is [(1R)-1-[[(2R)-3-methoxy-2-[[2-(trifluoromethyl)pyrimidine-4-carbonyl]amino]propanoyl]amino]-3-phenoxypropyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2R)-3-methoxy-2-[[2-(trifluoromethyl)pyrimidine-4-carbonyl]amino]propanoyl]amino]-3-phenoxypropyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2R)-3-methoxy-2-[[2-(trifluoromethyl)pyrimidine-4-carbonyl]amino]propanoyl]amino]-3-phenoxypropyl]boronic acid is COC[C@@H](NC(=O)c1ccnc(C(F)(F)F)n1)C(=O)N[C@@H](CCOc1ccccc1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2R)-3-methoxy-2-[[2-(trifluoromethyl)pyrimidine-4-carbonyl]amino]propanoyl]amino]-3-phenoxypropyl]boronic acid?
The InChIKey is KWJFCGASJBBHSU-CABCVRRESA-N. The full InChI is InChI=1S/C19H22BF3N4O6/c1-32-11-14(25-16(28)13-7-9-24-18(26-13)19(21,22)23)17(29)27-15(20(30)31)8-10-33-12-5-3-2-4-6-12/h2-7,9,14-15,30-31H,8,10-11H2,1H3,(H,25,28)(H,27,29)/t14-,15+/m1/s1.
What are the key properties of [(1R)-1-[[(2R)-3-methoxy-2-[[2-(trifluoromethyl)pyrimidine-4-carbonyl]amino]propanoyl]amino]-3-phenoxypropyl]boronic acid?
[(1R)-1-[[(2R)-3-methoxy-2-[[2-(trifluoromethyl)pyrimidine-4-carbonyl]amino]propanoyl]amino]-3-phenoxypropyl]boronic acid has a molecular weight of 470.21 g/mol, XLogP of 0.21, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2R)-3-methoxy-2-[[2-(trifluoromethyl)pyrimidine-4-carbonyl]amino]propanoyl]amino]-3-phenoxypropyl]boronic acid is sourced from PubChem (CID 168920220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).