Home > Compound List > Compound details
108321-84-2 molecular structure
click picture or here to close

(2S)-2-amino-N-(4-methyl-2-oxo-2H-chromen-7-yl)-3-phenylpropanamide; trifluoroacetic acid

ChemBase ID: 156560
Molecular Formular: C21H19F3N2O5
Molecular Mass: 436.3811696
Monoisotopic Mass: 436.12460638
SMILES and InChIs

SMILES:
Cc1cc(=O)oc2c1ccc(c2)NC(=O)[C@H](Cc1ccccc1)N.C(=O)(C(F)(F)F)O
Canonical SMILES:
OC(=O)C(F)(F)F.O=C([C@H](Cc1ccccc1)N)Nc1ccc2c(c1)oc(=O)cc2C
InChI:
InChI=1S/C19H18N2O3.C2HF3O2/c1-12-9-18(22)24-17-11-14(7-8-15(12)17)21-19(23)16(20)10-13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-9,11,16H,10,20H2,1H3,(H,21,23);(H,6,7)/t16-;/m0./s1
InChIKey:
TWTCFDQXNADDLQ-NTISSMGPSA-N

Cite this record

CBID:156560 http://www.chembase.cn/molecule-156560.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-N-(4-methyl-2-oxo-2H-chromen-7-yl)-3-phenylpropanamide; trifluoroacetic acid
IUPAC Traditional name
(2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-3-phenylpropanamide; trifluoroacetic acid
Synonyms
L-Phenylalanine 4-methyl-7-coumarinylamide trifluoroacetate salt
L-Phenylalanine 7-amido-4-methylcoumarin trifluoroacetate salt
CAS Number
108321-84-2
MDL Number
MFCD00167024
PubChem SID
24887254
162250697
PubChem CID
16218541

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
78089 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218541 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.035219  H Acceptors
H Donor LogD (pH = 5.5) 0.23278536 
LogD (pH = 7.4) 1.9268466  Log P 2.6214254 
Molar Refractivity 93.1662 cm3 Polarizability 35.378387 Å3
Polar Surface Area 81.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~200 °C expand Show data source
Fluorescence
λex 320 nm; λem 383 nm in methanol 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
Purity
≥99.0% (sum of enantiomers, HPLC) expand Show data source
Grade
for fluorescence expand Show data source
Empirical Formula (Hill Notation)
C19H18N2O3 · C2HF3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 78089 external link
Other Notes
Characterization of an aminopeptidase M-like enzyme from human skeletal muscle1

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