Home > Compound List > Compound details
40332-25-0 molecular structure
click picture or here to close

(2S)-2-[2-(2-methyl-1H-1,3-benzodiazol-1-yl)acetamido]-3-phenylpropanoic acid

ChemBase ID: 798611
Molecular Formular: C19H19N3O3
Molecular Mass: 337.37246
Monoisotopic Mass: 337.14264148
SMILES and InChIs

SMILES:
N([C@@H](Cc1ccccc1)C(=O)O)C(=O)Cn1c2c(nc1C)cccc2
Canonical SMILES:
O=C(Cn1c(C)nc2c1cccc2)N[C@H](C(=O)O)Cc1ccccc1
InChI:
InChI=1S/C19H19N3O3/c1-13-20-15-9-5-6-10-17(15)22(13)12-18(23)21-16(19(24)25)11-14-7-3-2-4-8-14/h2-10,16H,11-12H2,1H3,(H,21,23)(H,24,25)/t16-/m0/s1
InChIKey:
UIFZRNJPCWIOLJ-INIZCTEOSA-N

Cite this record

CBID:798611 http://www.chembase.cn/molecule-798611.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[2-(2-methyl-1H-1,3-benzodiazol-1-yl)acetamido]-3-phenylpropanoic acid
IUPAC Traditional name
(2S)-2-[2-(2-methyl-1,3-benzodiazol-1-yl)acetamido]-3-phenylpropanoic acid
Synonyms
n-((2-methyl-1h-benzimidazol-1-yl)acetyl)-l-phenylalanine
CAS Number
40332-25-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O11704 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O11704 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.937383  H Acceptors
H Donor LogD (pH = 5.5) 0.57045496 
LogD (pH = 7.4) -0.57624054  Log P 0.6402674 
Molar Refractivity 92.3069 cm3 Polarizability 36.922794 Å3
Polar Surface Area 84.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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