[(1S)-1-[[(2R)-2-(cyclopropylmethyl)-4-[(2S)-1-(3,4-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid

C22H31BF2N2O4 — CID 162109734

IUPAC[(1S)-1-[[(2R)-2-(cyclopropylmethyl)-4-[(2S)-1-(3,4-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@@H](NC(=O)[C@@H](CC(=O)[C@@H]1CCN1c1ccc(F)c(F)c1)CC1CC1)B(O)O
InChIInChI=1S/C22H31BF2N2O4/c1-13(2)9-21(23(30)31)26-22(29)15(10-14-3-4-14)11-20(28)19-7-8-27(19)16-5-6-17(24)18(25)12-16/h5-6,12-15,19,21,30-31H,3-4,7-11H2,1-2H3,(H,26,29)/t15-,19+,21-/m1/s1
InChIKeyDIHRSSTYKVMQSS-MFMILTCTSA-N
MW436.31 g/mol
LogP2.46
Rot. Bonds11

About [(1S)-1-[[(2R)-2-(cyclopropylmethyl)-4-[(2S)-1-(3,4-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid

[(1S)-1-[[(2R)-2-(cyclopropylmethyl)-4-[(2S)-1-(3,4-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 162109734) has the molecular formula C22H31BF2N2O4 and a molecular weight of 436.31 g/mol. Its IUPAC name is [(1S)-1-[[(2R)-2-(cyclopropylmethyl)-4-[(2S)-1-(3,4-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1S)-1-[[(2R)-2-(cyclopropylmethyl)-4-[(2S)-1-(3,4-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID162109734
Molecular FormulaC22H31BF2N2O4
Molecular Weight436.31 g/mol
Exact Mass436.23
IUPAC Name[(1S)-1-[[(2R)-2-(cyclopropylmethyl)-4-[(2S)-1-(3,4-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@@H](NC(=O)[C@@H](CC(=O)[C@@H]1CCN1c1ccc(F)c(F)c1)CC1CC1)B(O)O
InChIInChI=1S/C22H31BF2N2O4/c1-13(2)9-21(23(30)31)26-22(29)15(10-14-3-4-14)11-20(28)19-7-8-27(19)16-5-6-17(24)18(25)12-16/h5-6,12-15,19,21,30-31H,3-4,7-11H2,1-2H3,(H,26,29)/t15-,19+,21-/m1/s1
InChIKeyDIHRSSTYKVMQSS-MFMILTCTSA-N
XLogP2.46
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[[2-(cyclopropylmethyl)-4-[1-(5-methyl-2-pyridinyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 161455494
[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
[(1S)-1-[[(2S)-2-[[(2S)-1-(3-chlorophenyl)azetidine-2-carbonyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 149363920
[(1S)-3-methyl-1-[[4-oxo-4-[(2S)-1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid
CID 159178104
[1-[[4-[(2S)-1-(4-chloro-2,6-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 161388695
[(1S)-2-cyclobutyl-1-[[(2S)-3-cyclopropyl-2-[[(2S)-1-(4-fluorophenyl)azetidine-2-carbonyl]amino]propanoyl]amino]ethyl]boronic acid
CID 152931316
[(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
[(1S)-1-[[2-[[(2S)-1-(4-cyano-2-fluorophenyl)azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 153016293
[(1S)-1-[[4-[(2S)-1-(2-chloro-4-methylphenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 160849949
(2R)-2-benzyl-4-[(2S)-1-(4-fluorophenyl)azetidin-2-yl]-4-oxobutanoic acid
CID 161125330
[3-methyl-1-[[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]acetyl]amino]butyl]boronic acid
CID 149078609

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[[(2R)-2-(cyclopropylmethyl)-4-[(2S)-1-(3,4-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1S)-1-[[(2R)-2-(cyclopropylmethyl)-4-[(2S)-1-(3,4-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid (CID 162109734) is [(1S)-1-[[(2R)-2-(cyclopropylmethyl)-4-[(2S)-1-(3,4-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1S)-1-[[(2R)-2-(cyclopropylmethyl)-4-[(2S)-1-(3,4-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1S)-1-[[(2R)-2-(cyclopropylmethyl)-4-[(2S)-1-(3,4-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@@H](NC(=O)[C@@H](CC(=O)[C@@H]1CCN1c1ccc(F)c(F)c1)CC1CC1)B(O)O.
What is the InChIKey of [(1S)-1-[[(2R)-2-(cyclopropylmethyl)-4-[(2S)-1-(3,4-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is DIHRSSTYKVMQSS-MFMILTCTSA-N. The full InChI is InChI=1S/C22H31BF2N2O4/c1-13(2)9-21(23(30)31)26-22(29)15(10-14-3-4-14)11-20(28)19-7-8-27(19)16-5-6-17(24)18(25)12-16/h5-6,12-15,19,21,30-31H,3-4,7-11H2,1-2H3,(H,26,29)/t15-,19+,21-/m1/s1.
What are the key properties of [(1S)-1-[[(2R)-2-(cyclopropylmethyl)-4-[(2S)-1-(3,4-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
[(1S)-1-[[(2R)-2-(cyclopropylmethyl)-4-[(2S)-1-(3,4-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 436.31 g/mol, XLogP of 2.46, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[[(2R)-2-(cyclopropylmethyl)-4-[(2S)-1-(3,4-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 162109734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).