Home > Compound List > Compound details
131968-74-6 molecular structure
click picture or here to close

methyl (2R,3S)-3-amino-2-hydroxy-3-phenylpropanoate

ChemBase ID: 67292
Molecular Formular: C10H13NO3
Molecular Mass: 195.21512
Monoisotopic Mass: 195.08954328
SMILES and InChIs

SMILES:
C(=O)([C@H](O)[C@@H](N)c1ccccc1)OC
Canonical SMILES:
COC(=O)[C@@H]([C@H](c1ccccc1)N)O
InChI:
InChI=1S/C10H13NO3/c1-14-10(13)9(12)8(11)7-5-3-2-4-6-7/h2-6,8-9,12H,11H2,1H3/t8-,9+/m0/s1
InChIKey:
WZPZWAQKLOPJEL-DTWKUNHWSA-N

Cite this record

CBID:67292 http://www.chembase.cn/molecule-67292.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2R,3S)-3-amino-2-hydroxy-3-phenylpropanoate
IUPAC Traditional name
methyl (2R,3S)-3-amino-2-hydroxy-3-phenylpropanoate
Synonyms
(2R,3S)-3-Phenylisoserine methyl ester
CAS Number
131968-74-6
MDL Number
MFCD09837612
PubChem SID
162033028
PubChem CID
10176516

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10176516 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.040621  H Acceptors
H Donor LogD (pH = 5.5) -2.2682626 
LogD (pH = 7.4) -0.6057226  Log P 0.30451295 
Molar Refractivity 51.0929 cm3 Polarizability 20.608515 Å3
Polar Surface Area 72.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle