2-amino-4-(2,5-dihydroxyphenyl)hexanoic acid

C12H17NO4 — CID 174512800

IUPAC2-amino-4-(2,5-dihydroxyphenyl)hexanoic acid
SMILESCCC(CC(N)C(=O)O)c1cc(O)ccc1O
InChIInChI=1S/C12H17NO4/c1-2-7(5-10(13)12(16)17)9-6-8(14)3-4-11(9)15/h3-4,6-7,10,14-15H,2,5,13H2,1H3,(H,16,17)
InChIKeyRZAJPZYJPWLAFN-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.39
Rot. Bonds5

About 2-amino-4-(2,5-dihydroxyphenyl)hexanoic acid

2-amino-4-(2,5-dihydroxyphenyl)hexanoic acid (PubChem CID 174512800) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-amino-4-(2,5-dihydroxyphenyl)hexanoic acid.

Molecular Properties

Compound Name2-amino-4-(2,5-dihydroxyphenyl)hexanoic acid
PubChem CID174512800
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-amino-4-(2,5-dihydroxyphenyl)hexanoic acid
SMILESCCC(CC(N)C(=O)O)c1cc(O)ccc1O
InChIInChI=1S/C12H17NO4/c1-2-7(5-10(13)12(16)17)9-6-8(14)3-4-11(9)15/h3-4,6-7,10,14-15H,2,5,13H2,1H3,(H,16,17)
InChIKeyRZAJPZYJPWLAFN-UHFFFAOYSA-N
XLogP1.39
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2,5-dihydroxyphenyl)propyl]benzene-1,4-diol
CID 56611171
ethyl (3S)-3-amino-3-(2,5-dihydroxyphenyl)propanoate
CID 171220684
2-amino-4-(2,3,5-trimethylphenyl)hexanoic acid
CID 174512676
3-amino-3-(2,5-dihydroxyphenyl)propanoic acid
CID 53417335
2-[(1R,2S)-1-amino-2-hydroxybutyl]benzene-1,4-diol
CID 131036322
2-octadecan-3-ylbenzene-1,4-diol
CID 101149425
2-amino-4-ethyl-5-(2,3,4-trihydroxyphenyl)hexanoic acid
CID 174497866
2-amino-4-(3,5-dimethoxyphenyl)hexanoic acid
CID 175245941
2-[1-(2,5-dihydroxyphenyl)butyl]benzene-1,4-diol
CID 23019019
3-(2,5-dihydroxyphenyl)-2-hydrazinyl-2-methylpentanoic acid
CID 166652499
(2S)-2-amino-4-(3,4-dihydroxyphenyl)pentanoic acid
CID 163585625
3-[(2-amino-2-carboxyethyl)disulfanyl]-2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-hydroxypropanoic acid
CID 140533933

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,5-dihydroxyphenyl)hexanoic acid?
The IUPAC name of 2-amino-4-(2,5-dihydroxyphenyl)hexanoic acid (CID 174512800) is 2-amino-4-(2,5-dihydroxyphenyl)hexanoic acid.
What is the SMILES notation for 2-amino-4-(2,5-dihydroxyphenyl)hexanoic acid?
The canonical SMILES for 2-amino-4-(2,5-dihydroxyphenyl)hexanoic acid is CCC(CC(N)C(=O)O)c1cc(O)ccc1O.
What is the InChIKey of 2-amino-4-(2,5-dihydroxyphenyl)hexanoic acid?
The InChIKey is RZAJPZYJPWLAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-2-7(5-10(13)12(16)17)9-6-8(14)3-4-11(9)15/h3-4,6-7,10,14-15H,2,5,13H2,1H3,(H,16,17).
What are the key properties of 2-amino-4-(2,5-dihydroxyphenyl)hexanoic acid?
2-amino-4-(2,5-dihydroxyphenyl)hexanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.39, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,5-dihydroxyphenyl)hexanoic acid is sourced from PubChem (CID 174512800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).