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Dansyl-L-Phenylalanine
CAS: 1104-36-5 | C21H22N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1104-36-5
Molecular Formula:
C21H22N2O4S
Molecular Mass:
398.48 g/mol
Names and Synonyms:
Dansyl-L-Phenylalanine
L-Phenylalanine, N-[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]-
Alanine, N-[[5-(dimethylamino)-1-naphthyl]sulfonyl]-3-phenyl-
N-[[5-(Dimethylamino)-1-naphthalenyl]sulfonyl]-L-phenylalanine
Dansyl-L-phenylalanine
1-Dimethylaminonaphthalene-5-sulfonyl-L-phenylalanine
Nα-Dansyl-L-phenylalanine
Dansylphenylalanine
N-Dansyl-L-phenylalanine
N-Dansylphenylalanine
DNS-phenylalanine
L-Dansylphenylalanine
Dansyl-(S)-phenylalanine
Identifiers:
SMILES:
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)O)cccc12
InChI:
InChI=1S/C21H22N2O4S/c1-23(2)19-12-6-11-17-16(19)10-7-13-20(17)28(26,27)22-18(21(24)25)14-15-8-4-3-5-9-15/h3-13,18,22H,14H2,1-2H3,(H,24,25)/t18-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 398.48 g/mol | CAS Common Chemistry |
| 398.48400000000004 g/mol | RDKit | |
| 398.13002818399997 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NS(=O)(=O)C1=CC=CC=2C1=CC=CC2N(C)C)CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H22N2O4S/c1-23(2)19-12-6-11-17-16(19)10-7-13-20(17)28(26,27)22-18(21(24)25)14-15-8-4-3-5-9-15/h3-13,18,22H,14H2,1-2H3,(H,24,25)/t18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GPIOGTIFRDHWSB-SFHVURJKSA-N | CAS Common Chemistry |
| Name | Dansyl-L-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 86.71000000000001 Ų | RDKit |
| LogP | 2.880000000000001 | RDKit |
| Molar Refractivity | 110.16630000000005 | RDKit |
