2-amino-3-(6-bromo-2,3-dihydroxyphenyl)propanoic acid

C9H10BrNO4 — CID 117441558

IUPAC2-amino-3-(6-bromo-2,3-dihydroxyphenyl)propanoic acid
SMILESNC(Cc1c(Br)ccc(O)c1O)C(=O)O
InChIInChI=1S/C9H10BrNO4/c10-5-1-2-7(12)8(13)4(5)3-6(11)9(14)15/h1-2,6,12-13H,3,11H2,(H,14,15)
InChIKeyIQZJBGBTUMDKGN-UHFFFAOYSA-N
MW276.09 g/mol
LogP0.81
Rot. Bonds3

About 2-amino-3-(6-bromo-2,3-dihydroxyphenyl)propanoic acid

2-amino-3-(6-bromo-2,3-dihydroxyphenyl)propanoic acid (PubChem CID 117441558) has the molecular formula C9H10BrNO4 and a molecular weight of 276.09 g/mol. Its IUPAC name is 2-amino-3-(6-bromo-2,3-dihydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(6-bromo-2,3-dihydroxyphenyl)propanoic acid
PubChem CID117441558
Molecular FormulaC9H10BrNO4
Molecular Weight276.09 g/mol
Exact Mass274.98
IUPAC Name2-amino-3-(6-bromo-2,3-dihydroxyphenyl)propanoic acid
SMILESNC(Cc1c(Br)ccc(O)c1O)C(=O)O
InChIInChI=1S/C9H10BrNO4/c10-5-1-2-7(12)8(13)4(5)3-6(11)9(14)15/h1-2,6,12-13H,3,11H2,(H,14,15)
InChIKeyIQZJBGBTUMDKGN-UHFFFAOYSA-N
XLogP0.81
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.09
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-(2-bromo-6-hydroxyphenyl)propanoic acid
CID 96589023
2-amino-3-(6-bromo-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117468151
3-(2-aminopropyl)-4-bromobenzene-1,2-diol
CID 117366974
2-amino-3-(2-bromo-6-hydroxy-4-methylphenyl)propanoic acid
CID 84810240
(2S)-2-amino-3-(2,6-difluoro-3-hydroxyphenyl)propanoic acid
CID 131883206
(2S)-2-amino-3-(2,4,6-trihydroxyphenyl)propanoic acid;hydrochloride
CID 91928391
2-amino-3-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)propanoic acid
CID 117471347
2-amino-3-(3,4-dihydroxy-2-propan-2-ylphenyl)propanoic acid
CID 22326284
(2R)-2-amino-3-(2-bromophenyl)propanoic acid
CID 7023575
2-amino-3-(3-bromo-4-hydroxy-2,6-dimethylphenyl)propanoic acid
CID 117464878
2-amino-3-(5-hydroxy-1H-indol-4-yl)propanoic acid
CID 121221701
2-amino-3-(2,3-dihydroxyphenyl)propanoic acid;phosphoric acid
CID 174776848

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(6-bromo-2,3-dihydroxyphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(6-bromo-2,3-dihydroxyphenyl)propanoic acid (CID 117441558) is 2-amino-3-(6-bromo-2,3-dihydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(6-bromo-2,3-dihydroxyphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(6-bromo-2,3-dihydroxyphenyl)propanoic acid is NC(Cc1c(Br)ccc(O)c1O)C(=O)O.
What is the InChIKey of 2-amino-3-(6-bromo-2,3-dihydroxyphenyl)propanoic acid?
The InChIKey is IQZJBGBTUMDKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO4/c10-5-1-2-7(12)8(13)4(5)3-6(11)9(14)15/h1-2,6,12-13H,3,11H2,(H,14,15).
What are the key properties of 2-amino-3-(6-bromo-2,3-dihydroxyphenyl)propanoic acid?
2-amino-3-(6-bromo-2,3-dihydroxyphenyl)propanoic acid has a molecular weight of 276.09 g/mol, XLogP of 0.81, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(6-bromo-2,3-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 117441558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).