(2S)-2-amino-3-(2-amino-4-boronophenyl)-2-methylpropanoic acid

C10H15BN2O4 — CID 166544653

IUPAC(2S)-2-amino-3-(2-amino-4-boronophenyl)-2-methylpropanoic acid
SMILESC[C@](N)(Cc1ccc(B(O)O)cc1N)C(=O)O
InChIInChI=1S/C10H15BN2O4/c1-10(13,9(14)15)5-6-2-3-7(11(16)17)4-8(6)12/h2-4,16-17H,5,12-13H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyNJOXVOJOQARYFO-JTQLQIEISA-N
MW238.05 g/mol
LogP-1.71
Rot. Bonds4

About (2S)-2-amino-3-(2-amino-4-boronophenyl)-2-methylpropanoic acid

(2S)-2-amino-3-(2-amino-4-boronophenyl)-2-methylpropanoic acid (PubChem CID 166544653) has the molecular formula C10H15BN2O4 and a molecular weight of 238.05 g/mol. Its IUPAC name is (2S)-2-amino-3-(2-amino-4-boronophenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2-amino-4-boronophenyl)-2-methylpropanoic acid
PubChem CID166544653
Molecular FormulaC10H15BN2O4
Molecular Weight238.05 g/mol
Exact Mass238.11
IUPAC Name(2S)-2-amino-3-(2-amino-4-boronophenyl)-2-methylpropanoic acid
SMILESC[C@](N)(Cc1ccc(B(O)O)cc1N)C(=O)O
InChIInChI=1S/C10H15BN2O4/c1-10(13,9(14)15)5-6-2-3-7(11(16)17)4-8(6)12/h2-4,16-17H,5,12-13H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyNJOXVOJOQARYFO-JTQLQIEISA-N
XLogP-1.71
TPSA129.80 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.05
LogP ≤ 5-1.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(4-borono-2-fluorophenyl)-2-methylpropanoic acid
CID 175991442
(3-amino-4-ethylphenyl)boronic acid
CID 68786697
(2S)-2-amino-3-(4-borono-2,6-difluorophenyl)-2-methylpropanoic acid
CID 166544620
2-amino-3-(5-borono-2-pyridinyl)-2-methylpropanoic acid
CID 174236446
(2R)-2-amino-3-(3,4-diaminophenyl)-2-methylpropanoic acid
CID 70564391
(2S)-2-amino-3-[2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid
CID 54032216
(2S)-2-amino-3-(3-borono-4-hydroxyphenyl)-2-methylpropanoic acid
CID 170692621
(2S)-2-amino-3-[3-fluoro-2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid
CID 67941698
(2S)-2-amino-3-(4-amino-3-hydroxyphenyl)-2-methylpropanoic acid
CID 57311138
2-amino-3-(2-bromophenyl)-2-methylpropanoic acid
CID 53401931
CID 171771046
CID 171771046
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2-amino-4-boronophenyl)-2-methylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-(2-amino-4-boronophenyl)-2-methylpropanoic acid (CID 166544653) is (2S)-2-amino-3-(2-amino-4-boronophenyl)-2-methylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2-amino-4-boronophenyl)-2-methylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2-amino-4-boronophenyl)-2-methylpropanoic acid is C[C@](N)(Cc1ccc(B(O)O)cc1N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2-amino-4-boronophenyl)-2-methylpropanoic acid?
The InChIKey is NJOXVOJOQARYFO-JTQLQIEISA-N. The full InChI is InChI=1S/C10H15BN2O4/c1-10(13,9(14)15)5-6-2-3-7(11(16)17)4-8(6)12/h2-4,16-17H,5,12-13H2,1H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-(2-amino-4-boronophenyl)-2-methylpropanoic acid?
(2S)-2-amino-3-(2-amino-4-boronophenyl)-2-methylpropanoic acid has a molecular weight of 238.05 g/mol, XLogP of -1.71, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2-amino-4-boronophenyl)-2-methylpropanoic acid is sourced from PubChem (CID 166544653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).