(2S)-2-amino-3-[4-(2-boronoethyl)phenyl]propanoic acid

C11H16BNO4 — CID 170790960

IUPAC(2S)-2-amino-3-[4-(2-boronoethyl)phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(CCB(O)O)cc1)C(=O)O
InChIInChI=1S/C11H16BNO4/c13-10(11(14)15)7-9-3-1-8(2-4-9)5-6-12(16)17/h1-4,10,16-17H,5-7,13H2,(H,14,15)/t10-/m0/s1
InChIKeyAPSZRMZUNIQVFK-JTQLQIEISA-N
MW237.06 g/mol
LogP-0.34
Rot. Bonds6

About (2S)-2-amino-3-[4-(2-boronoethyl)phenyl]propanoic acid

(2S)-2-amino-3-[4-(2-boronoethyl)phenyl]propanoic acid (PubChem CID 170790960) has the molecular formula C11H16BNO4 and a molecular weight of 237.06 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(2-boronoethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(2-boronoethyl)phenyl]propanoic acid
PubChem CID170790960
Molecular FormulaC11H16BNO4
Molecular Weight237.06 g/mol
Exact Mass237.12
IUPAC Name(2S)-2-amino-3-[4-(2-boronoethyl)phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(CCB(O)O)cc1)C(=O)O
InChIInChI=1S/C11H16BNO4/c13-10(11(14)15)7-9-3-1-8(2-4-9)5-6-12(16)17/h1-4,10,16-17H,5-7,13H2,(H,14,15)/t10-/m0/s1
InChIKeyAPSZRMZUNIQVFK-JTQLQIEISA-N
XLogP-0.34
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.06
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[4-(2-hydroxyethyl)phenyl]propanoic acid
CID 67057392
2-amino-3-[4-(2-hydroxyethyl)phenyl]propanoic acid
CID 77218984
2-amino-3-[4-(3-oxobutyl)phenyl]propanoic acid
CID 59658427
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2S)-2-amino-3-[4-(2-phosphonoethyl)phenyl]propanoic acid
CID 54162396
2-amino-3-(4-arsanylphenyl)propanoic acid
CID 173173215
L-Tyrosine (disodium)
CID 66602062
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(2-boronoethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-(2-boronoethyl)phenyl]propanoic acid (CID 170790960) is (2S)-2-amino-3-[4-(2-boronoethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-(2-boronoethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-(2-boronoethyl)phenyl]propanoic acid is N[C@@H](Cc1ccc(CCB(O)O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-(2-boronoethyl)phenyl]propanoic acid?
The InChIKey is APSZRMZUNIQVFK-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16BNO4/c13-10(11(14)15)7-9-3-1-8(2-4-9)5-6-12(16)17/h1-4,10,16-17H,5-7,13H2,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(2-boronoethyl)phenyl]propanoic acid?
(2S)-2-amino-3-[4-(2-boronoethyl)phenyl]propanoic acid has a molecular weight of 237.06 g/mol, XLogP of -0.34, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(2-boronoethyl)phenyl]propanoic acid is sourced from PubChem (CID 170790960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).