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

C14H20BNO4 — CID 99774987

IUPAC(2S)-2-amino-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
SMILESCC1(C)OB(c2cccc([C@H](N)C(=O)O)c2)OC1(C)C
InChIInChI=1S/C14H20BNO4/c1-13(2)14(3,4)20-15(19-13)10-7-5-6-9(8-10)11(16)12(17)18/h5-8,11H,16H2,1-4H3,(H,17,18)/t11-/m0/s1
InChIKeyFVVAOGRBNGIMPT-NSHDSACASA-N
MW277.13 g/mol
LogP1.07
Rot. Bonds3

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

(2S)-2-amino-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid (PubChem CID 99774987) has the molecular formula C14H20BNO4 and a molecular weight of 277.13 g/mol. Its IUPAC name is (2S)-2-amino-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
PubChem CID99774987
Molecular FormulaC14H20BNO4
Molecular Weight277.13 g/mol
Exact Mass277.15
IUPAC Name(2S)-2-amino-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
SMILESCC1(C)OB(c2cccc([C@H](N)C(=O)O)c2)OC1(C)C
InChIInChI=1S/C14H20BNO4/c1-13(2)14(3,4)20-15(19-13)10-7-5-6-9(8-10)11(16)12(17)18/h5-8,11H,16H2,1-4H3,(H,17,18)/t11-/m0/s1
InChIKeyFVVAOGRBNGIMPT-NSHDSACASA-N
XLogP1.07
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.13
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2S)-2-amino-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid?
The IUPAC name of (2S)-2-amino-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid (CID 99774987) is (2S)-2-amino-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid.
What is the SMILES notation for (2S)-2-amino-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid?
The canonical SMILES for (2S)-2-amino-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid is CC1(C)OB(c2cccc([C@H](N)C(=O)O)c2)OC1(C)C.
What is the InChIKey of (2S)-2-amino-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid?
The InChIKey is FVVAOGRBNGIMPT-NSHDSACASA-N. The full InChI is InChI=1S/C14H20BNO4/c1-13(2)14(3,4)20-15(19-13)10-7-5-6-9(8-10)11(16)12(17)18/h5-8,11H,16H2,1-4H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid?
(2S)-2-amino-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid has a molecular weight of 277.13 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid is sourced from PubChem (CID 99774987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).