Home > Compound List > Compound details
114926-37-3 molecular structure
click picture or here to close

(2R)-2-amino-3-(3-methylphenyl)propanoic acid

ChemBase ID: 77355
Molecular Formular: C10H13NO2
Molecular Mass: 179.21572
Monoisotopic Mass: 179.09462866
SMILES and InChIs

SMILES:
O=C([C@H](N)Cc1cc(ccc1)C)O
Canonical SMILES:
OC(=O)[C@@H](Cc1cccc(c1)C)N
InChI:
InChI=1S/C10H13NO2/c1-7-3-2-4-8(5-7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m1/s1
InChIKey:
JZRBSTONIYRNRI-SECBINFHSA-N

Cite this record

CBID:77355 http://www.chembase.cn/molecule-77355.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-3-(3-methylphenyl)propanoic acid
IUPAC Traditional name
(2R)-2-amino-3-(3-methylphenyl)propanoic acid
Synonyms
3-Methyl-L-phenylalanine
H-D-Phe(3-Me)-OH
3-Methyl-D-phenylalanine
3-METHYL-D-PHENYLALANINE
3-甲基-D-苯基丙氨酸
CAS Number
114926-37-3
114926-39-5
MDL Number
MFCD00044972
MFCD01860871
PubChem SID
162042228
PubChem CID
6993650

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6993650 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5799816  H Acceptors
H Donor LogD (pH = 5.5) -0.67102534 
LogD (pH = 7.4) -0.6741862  Log P -0.6708284 
Molar Refractivity 50.1575 cm3 Polarizability 19.650732 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
TSCA Listed
expand Show data source
Purity
98% 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