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134309-86-7 molecular structure
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2-amino-3-hydroxy-2-[(4-hydroxyphenyl)methyl]propanoic acid

ChemBase ID: 133082
Molecular Formular: C10H13NO4
Molecular Mass: 211.21452
Monoisotopic Mass: 211.0844579
SMILES and InChIs

SMILES:
c1cc(ccc1CC(CO)(C(=O)O)N)O
Canonical SMILES:
OCC(C(=O)O)(Cc1ccc(cc1)O)N
InChI:
InChI=1S/C10H13NO4/c11-10(6-12,9(14)15)5-7-1-3-8(13)4-2-7/h1-4,12-13H,5-6,11H2,(H,14,15)
InChIKey:
KQAABALABGCGPM-UHFFFAOYSA-N

Cite this record

CBID:133082 http://www.chembase.cn/molecule-133082.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-hydroxy-2-[(4-hydroxyphenyl)methyl]propanoic acid
IUPAC Traditional name
2-amino-3-hydroxy-2-[(4-hydroxyphenyl)methyl]propanoic acid
Synonyms
α-Hydroxymethyl-L-tyrosine
(+)-α-Hydroxymethyl tyrosine
(R)-α-(Hydroxymethyl)tyrosine
α-Hydroxymethyl-D-tyrosine
(-)-α-(Hydroxymethyl)tyrosine
(S)-α-(Hydroxymethyl)tyrosine
CAS Number
134309-86-7
69980-45-6
MDL Number
MFCD00133806
MFCD00133797
PubChem SID
162227359
24895540
24895534
PubChem CID
4063569

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4063569 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8856051  H Acceptors
H Donor LogD (pH = 5.5) -2.1025414 
LogD (pH = 7.4) -2.112497  Log P -2.1026425 
Molar Refractivity 53.3542 cm3 Polarizability 21.00294 Å3
Polar Surface Area 103.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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