(2S)-2-amino-3-(3-borono-4-hydroxyphenyl)-2-methylpropanoic acid

C10H14BNO5 — CID 170692621

IUPAC(2S)-2-amino-3-(3-borono-4-hydroxyphenyl)-2-methylpropanoic acid
SMILESC[C@](N)(Cc1ccc(O)c(B(O)O)c1)C(=O)O
InChIInChI=1S/C10H14BNO5/c1-10(12,9(14)15)5-6-2-3-8(13)7(4-6)11(16)17/h2-4,13,16-17H,5,12H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyZWXARWFSZUCLDC-JTQLQIEISA-N
MW239.04 g/mol
LogP-1.58
Rot. Bonds4

About (2S)-2-amino-3-(3-borono-4-hydroxyphenyl)-2-methylpropanoic acid

(2S)-2-amino-3-(3-borono-4-hydroxyphenyl)-2-methylpropanoic acid (PubChem CID 170692621) has the molecular formula C10H14BNO5 and a molecular weight of 239.04 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-borono-4-hydroxyphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-borono-4-hydroxyphenyl)-2-methylpropanoic acid
PubChem CID170692621
Molecular FormulaC10H14BNO5
Molecular Weight239.04 g/mol
Exact Mass239.10
IUPAC Name(2S)-2-amino-3-(3-borono-4-hydroxyphenyl)-2-methylpropanoic acid
SMILESC[C@](N)(Cc1ccc(O)c(B(O)O)c1)C(=O)O
InChIInChI=1S/C10H14BNO5/c1-10(12,9(14)15)5-6-2-3-8(13)7(4-6)11(16)17/h2-4,13,16-17H,5,12H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyZWXARWFSZUCLDC-JTQLQIEISA-N
XLogP-1.58
TPSA124.01 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.04
LogP ≤ 5-1.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(4-hydroxy-3-(123I)iodophenyl)-2-methylpropanoic acid
CID 131886176
5-[(2S)-2-amino-2-carboxypropyl]-2-hydroxybenzoic acid;dihydrate;hydrochloride
CID 70604204
[5-(2-amino-2-carboxypropyl)-2-hydroxyphenyl](211At)astatine-211
CID 155761208
2-amino-3-(3-(18F)fluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 176816292
2-amino-3-(3-cyano-4-hydroxyphenyl)-2-methylpropanoic acid
CID 23458867
(2S)-2-amino-3-(4-borono-3-methoxyphenyl)-2-methylpropanoic acid
CID 166544630
(2S)-2-amino-3-(4-amino-3-hydroxyphenyl)-2-methylpropanoic acid
CID 57311138
(2S)-2-amino-3-(3-borono-4-phenylmethoxyphenyl)-2-methylpropanoic acid
CID 171439716
(2R)-2-amino-3-(3,4-diaminophenyl)-2-methylpropanoic acid
CID 70564391
(3R)-3-amino-4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 163965767
2-amino-3-(3-hydroxyphenyl)-2-methylpropanoic acid;hydrate
CID 2729001
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-borono-4-hydroxyphenyl)-2-methylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-(3-borono-4-hydroxyphenyl)-2-methylpropanoic acid (CID 170692621) is (2S)-2-amino-3-(3-borono-4-hydroxyphenyl)-2-methylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-borono-4-hydroxyphenyl)-2-methylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3-borono-4-hydroxyphenyl)-2-methylpropanoic acid is C[C@](N)(Cc1ccc(O)c(B(O)O)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(3-borono-4-hydroxyphenyl)-2-methylpropanoic acid?
The InChIKey is ZWXARWFSZUCLDC-JTQLQIEISA-N. The full InChI is InChI=1S/C10H14BNO5/c1-10(12,9(14)15)5-6-2-3-8(13)7(4-6)11(16)17/h2-4,13,16-17H,5,12H2,1H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-borono-4-hydroxyphenyl)-2-methylpropanoic acid?
(2S)-2-amino-3-(3-borono-4-hydroxyphenyl)-2-methylpropanoic acid has a molecular weight of 239.04 g/mol, XLogP of -1.58, 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-(3-borono-4-hydroxyphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 170692621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).