Home > Compound List > Compound details
58438-03-2 molecular structure
click picture or here to close

(2S)-2-amino-3-(naphthalen-2-yl)propanoic acid

ChemBase ID: 1539
Molecular Formular: C13H13NO2
Molecular Mass: 215.24782
Monoisotopic Mass: 215.09462866
SMILES and InChIs

SMILES:
c1c(ccc2ccccc12)C[C@@H](C(=O)O)N
Canonical SMILES:
OC(=O)[C@H](Cc1ccc2c(c1)cccc2)N
InChI:
InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1
InChIKey:
JPZXHKDZASGCLU-LBPRGKRZSA-N

Cite this record

CBID:1539 http://www.chembase.cn/molecule-1539.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-(naphthalen-2-yl)propanoic acid
rac-(2R)-2-amino-3-(naphthalen-2-yl)propanoic acid
IUPAC Traditional name
β-(2-naphthyl)-alanine
rac-(2R)-2-amino-3-(naphthalen-2-yl)propanoic acid
@β-(2-naphthyl)-alanine
Synonyms
Beta-(2-Naphthyl)-Alanine
3-Naphth-2-yl-L-alanine
3-(2-Naphthyl)-L-alanine
L-3-(2-NAPHTHYL)ALANINE
3-(2-Naphthyl)-DL-alanine
3-(2-Naphthyl)-L-alanine
CAS Number
58438-03-2
14108-60-2
MDL Number
MFCD00066087
PubChem SID
46506480
160964996
24897705
PubChem CID
185915

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 2.607654  H Acceptors
H Donor LogD (pH = 5.5) -0.19489686 
LogD (pH = 7.4) -0.19816035  Log P -0.19468407 
Molar Refractivity 61.5665 cm3 Polarizability 25.419708 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -0.41  LOG S -3.03 
Solubility (Water) 2.01e-01 g/l 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
2-8°C expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank
DrugBank - DB01766 external link
Drug information: experimental

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