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5-(Phenylmethoxy)Tryptophan
CAS: 6383-70-6 | C18H18N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6383-70-6
Molecular Formula:
C18H18N2O3
Molecular Mass:
310.35 g/mol
Names and Synonyms:
5-(Phenylmethoxy)Tryptophan
Tryptophan, 5-(phenylmethoxy)-
Tryptophan, 5-(benzyloxy)-
5-(Phenylmethoxy)tryptophan
5-Benzyloxytryptophan
DL-5-(Benzyloxy)tryptophan
5-(Phenylmethoxy)-DL-tryptophan
5-Benzyloxy-DL-tryptophan
NSC 56424
2-Amino-3-(5-(benzyloxy)-1H-indol-3-yl)propanoic acid
2-Amino-3-(5-benzyloxy-1H-indol-3-yl)-propionic acid
2-Azaniumyl-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate
2-Amino-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
Identifiers:
SMILES:
NC(Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(=O)O
InChI:
InChI=1S/C18H18N2O3/c19-16(18(21)22)8-13-10-20-17-7-6-14(9-15(13)17)23-11-12-4-2-1-3-5-12/h1-7,9-10,16,20H,8,11,19H2,(H,21,22)
Key Properties
Melting Point
275-276 °C (decomp)
CAS Common Chemistry
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 |
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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 | 310.35 g/mol | CAS Common Chemistry |
| 310.35300000000007 g/mol | RDKit | |
| 310.1317424359999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CNC=2C=CC(OCC=3C=CC=CC3)=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C18H18N2O3/c19-16(18(21)22)8-13-10-20-17-7-6-14(9-15(13)17)23-11-12-4-2-1-3-5-12/h1-7,9-10,16,20H,8,11,19H2,(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=DFGNDJBYANKHIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 275-276 °C (decomp) | CAS Common Chemistry |
| Name | 5-(Phenylmethoxy)tryptophan | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 88.34000000000002 Ų | RDKit |
| LogP | 2.7013000000000007 | RDKit |
| Molar Refractivity | 88.38790000000006 | RDKit |
