[(1R)-1-[[4-[(2S)-1-cyclopropylazetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid

C15H27BN2O4 — CID 158601120

IUPAC[(1R)-1-[[4-[(2S)-1-cyclopropylazetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CCC(=O)[C@@H]1CCN1C1CC1)B(O)O
InChIInChI=1S/C15H27BN2O4/c1-10(2)9-14(16(21)22)17-15(20)6-5-13(19)12-7-8-18(12)11-3-4-11/h10-12,14,21-22H,3-9H2,1-2H3,(H,17,20)/t12-,14-/m0/s1
InChIKeyVLTAPWYVJGAZEE-JSGCOSHPSA-N
MW310.20 g/mol
LogP0.12
Rot. Bonds9

About [(1R)-1-[[4-[(2S)-1-cyclopropylazetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[4-[(2S)-1-cyclopropylazetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 158601120) has the molecular formula C15H27BN2O4 and a molecular weight of 310.20 g/mol. Its IUPAC name is [(1R)-1-[[4-[(2S)-1-cyclopropylazetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[4-[(2S)-1-cyclopropylazetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID158601120
Molecular FormulaC15H27BN2O4
Molecular Weight310.20 g/mol
Exact Mass310.21
IUPAC Name[(1R)-1-[[4-[(2S)-1-cyclopropylazetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CCC(=O)[C@@H]1CCN1C1CC1)B(O)O
InChIInChI=1S/C15H27BN2O4/c1-10(2)9-14(16(21)22)17-15(20)6-5-13(19)12-7-8-18(12)11-3-4-11/h10-12,14,21-22H,3-9H2,1-2H3,(H,17,20)/t12-,14-/m0/s1
InChIKeyVLTAPWYVJGAZEE-JSGCOSHPSA-N
XLogP0.12
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 50.12
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

[(1S)-3-methyl-1-[[4-oxo-4-[(2S)-1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid
CID 159178104
[(1S)-1-[[4-[(2S)-1-(2-chloro-4-methylphenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 160849949
[1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 160802670
[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
[(1R)-1-[(2-aminoacetyl)amino]-3-methylbutyl]boronic acid
CID 53362658
[3-methyl-1-(3-phenylpropanoylamino)butyl]boronic acid
CID 3744655
[(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
[3-methyl-1-[[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]acetyl]amino]butyl]boronic acid
CID 149078609
[(1S)-1-[[2-[[(2S)-1-(4-cyano-2-fluorophenyl)azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 153016293
[1-[[2-[(2-acetamido-4-methylpentanoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 142234996
[(1R)-1-[(1-cyclohexyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid
CID 155512795

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[4-[(2S)-1-cyclopropylazetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[4-[(2S)-1-cyclopropylazetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid (CID 158601120) is [(1R)-1-[[4-[(2S)-1-cyclopropylazetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[4-[(2S)-1-cyclopropylazetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[4-[(2S)-1-cyclopropylazetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)CCC(=O)[C@@H]1CCN1C1CC1)B(O)O.
What is the InChIKey of [(1R)-1-[[4-[(2S)-1-cyclopropylazetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is VLTAPWYVJGAZEE-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H27BN2O4/c1-10(2)9-14(16(21)22)17-15(20)6-5-13(19)12-7-8-18(12)11-3-4-11/h10-12,14,21-22H,3-9H2,1-2H3,(H,17,20)/t12-,14-/m0/s1.
What are the key properties of [(1R)-1-[[4-[(2S)-1-cyclopropylazetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[4-[(2S)-1-cyclopropylazetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 310.20 g/mol, XLogP of 0.12, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[4-[(2S)-1-cyclopropylazetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 158601120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).