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Molecule
Dansyl-L-Phenylalanine
CAS: 1104-36-5 · C21H22N2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1104-36-5
- Molecular Formula
- C21H22N2O4S
- Molecular Mass
- 398.48 g/mol
Identifiers
CAS Registry Number
1104-36-5
SMILES
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)O)cccc12
InChI Key
GPIOGTIFRDHWSB-SFHVURJKSA-N
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
Names and Synonyms
- Dansyl-L-Phenylalanine Common Name
- L-Phenylalanine, N-[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]- Synonym
- Alanine, N-[[5-(dimethylamino)-1-naphthyl]sulfonyl]-3-phenyl- Synonym
- N-[[5-(Dimethylamino)-1-naphthalenyl]sulfonyl]-L-phenylalanine Synonym
- Dansyl-L-phenylalanine Synonym
- 1-Dimethylaminonaphthalene-5-sulfonyl-L-phenylalanine Synonym
- Nα-Dansyl-L-phenylalanine Synonym
- Dansylphenylalanine Synonym
- N-Dansyl-L-phenylalanine Synonym
- N-Dansylphenylalanine Synonym
- DNS-phenylalanine Synonym
- L-Dansylphenylalanine Synonym
- Dansyl-(S)-phenylalanine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 398.48 g/mol | CAS Common Chemistry |
| 398.48400000000004 g/mol | RDKit | |
| 398.484 g/mol | RDKit | |
| 398.477 g/mol | chempirical lib | |
| 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 |
| 86.71 Ų | RDKit | |
| LogP | 2.880000000000001 | RDKit |
| 2.88 | RDKit | |
| Molar Refractivity | 110.16630000000005 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 3 | RDKit |
| Fraction Csp3 | 0.1905 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 398.13002818399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 398.48 g/mol. Edit any field — others recompute live.
