2-methyl-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]propanoic acid

C18H28BNO4 — CID 123669329

IUPAC2-methyl-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]propanoic acid
SMILESCC(C)(NCCc1cccc(B2OC(C)(C)C(C)(C)O2)c1)C(=O)O
InChIInChI=1S/C18H28BNO4/c1-16(2,15(21)22)20-11-10-13-8-7-9-14(12-13)19-23-17(3,4)18(5,6)24-19/h7-9,12,20H,10-11H2,1-6H3,(H,21,22)
InChIKeyVICYQHGYQOUROC-UHFFFAOYSA-N
MW333.24 g/mol
LogP1.98
Rot. Bonds6

About 2-methyl-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]propanoic acid

2-methyl-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]propanoic acid (PubChem CID 123669329) has the molecular formula C18H28BNO4 and a molecular weight of 333.24 g/mol. Its IUPAC name is 2-methyl-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]propanoic acid
PubChem CID123669329
Molecular FormulaC18H28BNO4
Molecular Weight333.24 g/mol
Exact Mass333.21
IUPAC Name2-methyl-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]propanoic acid
SMILESCC(C)(NCCc1cccc(B2OC(C)(C)C(C)(C)O2)c1)C(=O)O
InChIInChI=1S/C18H28BNO4/c1-16(2,15(21)22)20-11-10-13-8-7-9-14(12-13)19-23-17(3,4)18(5,6)24-19/h7-9,12,20H,10-11H2,1-6H3,(H,21,22)
InChIKeyVICYQHGYQOUROC-UHFFFAOYSA-N
XLogP1.98
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetohydrazide
CID 66524077
tert-butyl carbamate;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylcarbamic acid
CID 68978955
2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfamoyl]acetamide
CID 156816664
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 2773206
2-methyl-2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethylamino]propanoic acid
CID 115128107
N-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride
CID 138040146
N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]formamide
CID 144769662
N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
CID 59299005
methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzoate
CID 172638888
N,N'-dimethyl-N'-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethane-1,2-diamine
CID 145047359
methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 168880515
[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamic acid
CID 123676254

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]propanoic acid?
The IUPAC name of 2-methyl-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]propanoic acid (CID 123669329) is 2-methyl-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]propanoic acid is CC(C)(NCCc1cccc(B2OC(C)(C)C(C)(C)O2)c1)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]propanoic acid?
The InChIKey is VICYQHGYQOUROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BNO4/c1-16(2,15(21)22)20-11-10-13-8-7-9-14(12-13)19-23-17(3,4)18(5,6)24-19/h7-9,12,20H,10-11H2,1-6H3,(H,21,22).
What are the key properties of 2-methyl-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]propanoic acid?
2-methyl-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]propanoic acid has a molecular weight of 333.24 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]propanoic acid is sourced from PubChem (CID 123669329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).