[4-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]phenyl]boronic acid

C13H20BNO4 — CID 42609730

IUPAC[4-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]phenyl]boronic acid
SMILESCOC(=O)[C@@H](NCc1ccc(B(O)O)cc1)C(C)C
InChIInChI=1S/C13H20BNO4/c1-9(2)12(13(16)19-3)15-8-10-4-6-11(7-5-10)14(17)18/h4-7,9,12,15,17-18H,8H2,1-3H3/t12-/m0/s1
InChIKeyHWUVRZKSQIXRSI-LBPRGKRZSA-N
MW265.12 g/mol
LogP-0.35
Rot. Bonds6

About [4-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]phenyl]boronic acid

[4-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]phenyl]boronic acid (PubChem CID 42609730) has the molecular formula C13H20BNO4 and a molecular weight of 265.12 g/mol. Its IUPAC name is [4-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]phenyl]boronic acid
PubChem CID42609730
Molecular FormulaC13H20BNO4
Molecular Weight265.12 g/mol
Exact Mass265.15
IUPAC Name[4-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]phenyl]boronic acid
SMILESCOC(=O)[C@@H](NCc1ccc(B(O)O)cc1)C(C)C
InChIInChI=1S/C13H20BNO4/c1-9(2)12(13(16)19-3)15-8-10-4-6-11(7-5-10)14(17)18/h4-7,9,12,15,17-18H,8H2,1-3H3/t12-/m0/s1
InChIKeyHWUVRZKSQIXRSI-LBPRGKRZSA-N
XLogP-0.35
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.12
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]phenyl]boronic acid (CID 42609730) is [4-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]phenyl]boronic acid is COC(=O)[C@@H](NCc1ccc(B(O)O)cc1)C(C)C.
What is the InChIKey of [4-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]phenyl]boronic acid?
The InChIKey is HWUVRZKSQIXRSI-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20BNO4/c1-9(2)12(13(16)19-3)15-8-10-4-6-11(7-5-10)14(17)18/h4-7,9,12,15,17-18H,8H2,1-3H3/t12-/m0/s1.
What are the key properties of [4-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]phenyl]boronic acid?
[4-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 265.12 g/mol, XLogP of -0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 42609730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).