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162870-29-3 molecular structure
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(2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid

ChemBase ID: 127046
Molecular Formular: C8H9NO4
Molecular Mass: 183.16136
Monoisotopic Mass: 183.05315777
SMILES and InChIs

SMILES:
c1cc(c(cc1[C@@H](C(=O)O)N)O)O
Canonical SMILES:
OC(=O)[C@H](c1ccc(c(c1)O)O)N
InChI:
InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-2-5(10)6(11)3-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1
InChIKey:
ZBWTWPZGSGMRTG-ZETCQYMHSA-N

Cite this record

CBID:127046 http://www.chembase.cn/molecule-127046.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid
IUPAC Traditional name
dihydroxyphenylglycine
Synonyms
3,5-dihydroxyphenylglycine
DHPe
S-DHPG
Dihydroxyphenylglycine
CAS Number
162870-29-3
PubChem SID
162221369
PubChem CID
5310986
Chemspider ID
11377133
MeSH Name
3,5-dihydroxyphenylglycine
Wikipedia Title
Dihydroxyphenylglycine

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.3852949  H Acceptors
H Donor LogD (pH = 5.5) -2.0806983 
LogD (pH = 7.4) -2.1202981  Log P -2.080399 
Molar Refractivity 44.3231 cm3 Polarizability 17.334127 Å3
Polar Surface Area 103.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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