[(1S)-3-methyl-1-[[4-oxo-4-[(2S)-1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid

C18H24BF3N2O4 — CID 159178104

IUPAC[(1S)-3-methyl-1-[[4-oxo-4-[(2S)-1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@@H](NC(=O)CCC(=O)[C@@H]1CCN1c1cc(F)c(F)cc1F)B(O)O
InChIInChI=1S/C18H24BF3N2O4/c1-10(2)7-17(19(27)28)23-18(26)4-3-16(25)14-5-6-24(14)15-9-12(21)11(20)8-13(15)22/h8-10,14,17,27-28H,3-7H2,1-2H3,(H,23,26)/t14-,17+/m0/s1
InChIKeyLLFOHFWVFSJPMO-WMLDXEAASA-N
MW400.21 g/mol
LogP1.57
Rot. Bonds9

About [(1S)-3-methyl-1-[[4-oxo-4-[(2S)-1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid

[(1S)-3-methyl-1-[[4-oxo-4-[(2S)-1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid (PubChem CID 159178104) has the molecular formula C18H24BF3N2O4 and a molecular weight of 400.21 g/mol. Its IUPAC name is [(1S)-3-methyl-1-[[4-oxo-4-[(2S)-1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1S)-3-methyl-1-[[4-oxo-4-[(2S)-1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid
PubChem CID159178104
Molecular FormulaC18H24BF3N2O4
Molecular Weight400.21 g/mol
Exact Mass400.18
IUPAC Name[(1S)-3-methyl-1-[[4-oxo-4-[(2S)-1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@@H](NC(=O)CCC(=O)[C@@H]1CCN1c1cc(F)c(F)cc1F)B(O)O
InChIInChI=1S/C18H24BF3N2O4/c1-10(2)7-17(19(27)28)23-18(26)4-3-16(25)14-5-6-24(14)15-9-12(21)11(20)8-13(15)22/h8-10,14,17,27-28H,3-7H2,1-2H3,(H,23,26)/t14-,17+/m0/s1
InChIKeyLLFOHFWVFSJPMO-WMLDXEAASA-N
XLogP1.57
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.21
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

[1-[[4-[(2S)-1-(4-chloro-2,6-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 161388695
[1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 160802670
[(1S)-1-[[4-[(2S)-1-(2-chloro-4-methylphenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 160849949
[(1R)-1-[[4-[(2S)-1-cyclopropylazetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 158601120
[(1R)-1-[[2-[[(2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 152789803
[(1S)-1-[[2-[[(2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 152789804
[1-[[4-[1-(4-cyano-2-fluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[1-[[4-(1-cyclopropylazetidin-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-methylborinic acid;[1-[[4-[1-(5-fluoropyrimidin-2-yl)azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[3-methyl-1-[[4-oxo-4-[1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid
CID 159666511
[(1S)-1-[[2-[[(2S)-1-(4-cyano-2-fluorophenyl)azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 153016293
[(1S)-1-[[(2R)-2-(cyclopropylmethyl)-4-[(2S)-1-(3,4-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 162109734
[3-methyl-1-[[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]acetyl]amino]butyl]boronic acid
CID 149078609
[1-[[2-(cyclopropylmethyl)-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]azetidin-2-yl]butanoyl]amino]-3-methylbutyl]boronic acid
CID 161455493
[1-[[4-[1-(2-chloro-4-methylphenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[1-[[2-(cyclopropylmethyl)-4-[1-(5-methyl-2-pyridinyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[1-[[2-(cyclopropylmethyl)-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]azetidin-2-yl]butanoyl]amino]-3-methylbutyl]boronic acid;[1-[[2-(difluoromethoxymethyl)-4-[1-(4-fluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[1-[[4-[1-(2,4-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[1-[[4-[1-(2,5-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 161455488

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-methyl-1-[[4-oxo-4-[(2S)-1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1S)-3-methyl-1-[[4-oxo-4-[(2S)-1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid (CID 159178104) is [(1S)-3-methyl-1-[[4-oxo-4-[(2S)-1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1S)-3-methyl-1-[[4-oxo-4-[(2S)-1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1S)-3-methyl-1-[[4-oxo-4-[(2S)-1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid is CC(C)C[C@@H](NC(=O)CCC(=O)[C@@H]1CCN1c1cc(F)c(F)cc1F)B(O)O.
What is the InChIKey of [(1S)-3-methyl-1-[[4-oxo-4-[(2S)-1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid?
The InChIKey is LLFOHFWVFSJPMO-WMLDXEAASA-N. The full InChI is InChI=1S/C18H24BF3N2O4/c1-10(2)7-17(19(27)28)23-18(26)4-3-16(25)14-5-6-24(14)15-9-12(21)11(20)8-13(15)22/h8-10,14,17,27-28H,3-7H2,1-2H3,(H,23,26)/t14-,17+/m0/s1.
What are the key properties of [(1S)-3-methyl-1-[[4-oxo-4-[(2S)-1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid?
[(1S)-3-methyl-1-[[4-oxo-4-[(2S)-1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid has a molecular weight of 400.21 g/mol, XLogP of 1.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-methyl-1-[[4-oxo-4-[(2S)-1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 159178104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).