Home > Compound List > Compound details
274262-82-7 molecular structure
click picture or here to close

(2S)-2-amino-3-(4-tert-butylphenyl)propanoic acid

ChemBase ID: 77386
Molecular Formular: C13H19NO2
Molecular Mass: 221.29546
Monoisotopic Mass: 221.14157885
SMILES and InChIs

SMILES:
N[C@H](C(=O)O)Cc1ccc(cc1)C(C)(C)C
Canonical SMILES:
N[C@H](C(=O)O)Cc1ccc(cc1)C(C)(C)C
InChI:
InChI=1S/C13H19NO2/c1-13(2,3)10-6-4-9(5-7-10)8-11(14)12(15)16/h4-7,11H,8,14H2,1-3H3,(H,15,16)/t11-/m0/s1
InChIKey:
CSJZKSXYLTYFPU-NSHDSACASA-N

Cite this record

CBID:77386 http://www.chembase.cn/molecule-77386.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-(4-tert-butylphenyl)propanoic acid
IUPAC Traditional name
(2S)-2-amino-3-(4-tert-butylphenyl)propanoic acid
Synonyms
4-tert-Butyl-D-phenylalanine
CAS Number
274262-82-7
MDL Number
MFCD02259529
PubChem SID
162042259
PubChem CID
2761795

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR14741 external link Add to cart Please log in.
Data Source Data ID
PubChem 2761795 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6940186  H Acceptors
H Donor LogD (pH = 5.5) 0.36075482 
LogD (pH = 7.4) 0.35779703  Log P 0.36104277 
Molar Refractivity 63.7822 cm3 Polarizability 25.174187 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant 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