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

C16H24BNO5 — CID 175221640

IUPAC2-amino-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid
SMILESCOc1ccc(CC(N)C(=O)O)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H24BNO5/c1-15(2)16(3,4)23-17(22-15)11-8-10(6-7-13(11)21-5)9-12(18)14(19)20/h6-8,12H,9,18H2,1-5H3,(H,19,20)
InChIKeyJXCQWBMWODQQNN-UHFFFAOYSA-N
MW321.18 g/mol
LogP0.95
Rot. Bonds5

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

2-amino-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid (PubChem CID 175221640) has the molecular formula C16H24BNO5 and a molecular weight of 321.18 g/mol. Its IUPAC name is 2-amino-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid
PubChem CID175221640
Molecular FormulaC16H24BNO5
Molecular Weight321.18 g/mol
Exact Mass321.17
IUPAC Name2-amino-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid
SMILESCOc1ccc(CC(N)C(=O)O)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H24BNO5/c1-15(2)16(3,4)23-17(22-15)11-8-10(6-7-13(11)21-5)9-12(18)14(19)20/h6-8,12H,9,18H2,1-5H3,(H,19,20)
InChIKeyJXCQWBMWODQQNN-UHFFFAOYSA-N
XLogP0.95
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.18
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
CID 123532622
2-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 54846805
(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid
CID 57319937
2-amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid
CID 19842140
methyl (2S)-2-amino-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 75487352
2-amino-3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]propanoic acid
CID 117421344
(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoic acid;2-[amino(methyl)amino]propanoic acid
CID 91873500
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
3,5-dichloro-4-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenol
CID 169189132
2-amino-3-[4-(cyclopropylmethoxy)-3-methoxyphenyl]propanoic acid
CID 117417115
(2R)-2-amino-3-(3,4-dimethylphenyl)propanoic acid
CID 56845605
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid (CID 175221640) is 2-amino-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid is COc1ccc(CC(N)C(=O)O)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-amino-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid?
The InChIKey is JXCQWBMWODQQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BNO5/c1-15(2)16(3,4)23-17(22-15)11-8-10(6-7-13(11)21-5)9-12(18)14(19)20/h6-8,12H,9,18H2,1-5H3,(H,19,20).
What are the key properties of 2-amino-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid?
2-amino-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid has a molecular weight of 321.18 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 175221640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).