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673-08-5 molecular structure
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2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetic acid

ChemBase ID: 102831
Molecular Formular: C11H14N2O4
Molecular Mass: 238.23986
Monoisotopic Mass: 238.09535694
SMILES and InChIs

SMILES:
O=C(O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
Canonical SMILES:
OC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)N
InChI:
InChI=1S/C11H14N2O4/c12-9(11(17)13-6-10(15)16)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,17)(H,15,16)/t9-/m0/s1
InChIKey:
HPYDSVWYXXKHRD-VIFPVBQESA-N

Cite this record

CBID:102831 http://www.chembase.cn/molecule-102831.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetic acid
IUPAC Traditional name
[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetic acid
Synonyms
TYR-GLY
L-TYROSYLGLYCINE
L-TYROSYL-GLYCINE
CAS Number
673-08-5
PubChem SID
162088770
PubChem CID
7021854

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7021854 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5147774  H Acceptors
H Donor LogD (pH = 5.5) -2.5963664 
LogD (pH = 7.4) -2.6798975  Log P -2.5964978 
Molar Refractivity 59.9007 cm3 Polarizability 23.449766 Å3
Polar Surface Area 112.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C, Desiccate expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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