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Molecule
5-(Phenylmethoxy)Tryptophan
CAS: 6383-70-6 · C18H18N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6383-70-6
- Molecular Formula
- C18H18N2O3
- Molecular Mass
- 310.35 g/mol
Identifiers
CAS Registry Number
6383-70-6
SMILES
NC(Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(=O)O
InChI Key
DFGNDJBYANKHIO-UHFFFAOYSA-N
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)
Names and Synonyms
- 5-(Phenylmethoxy)Tryptophan Systematic Name
- Tryptophan, 5-(phenylmethoxy)- Synonym
- Tryptophan, 5-(benzyloxy)- Synonym
- 5-(Phenylmethoxy)tryptophan Synonym
- 5-Benzyloxytryptophan Synonym
- DL-5-(Benzyloxy)tryptophan Synonym
- 5-(Phenylmethoxy)-DL-tryptophan Synonym
- 5-Benzyloxy-DL-tryptophan Synonym
- NSC 56424 Synonym
- 2-Amino-3-(5-(benzyloxy)-1H-indol-3-yl)propanoic acid Synonym
- 2-Amino-3-(5-benzyloxy-1H-indol-3-yl)-propionic acid Synonym
- 2-Azaniumyl-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate Synonym
- 2-Amino-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 310.35 g/mol | CAS Common Chemistry |
| 310.35300000000007 g/mol | RDKit | |
| 310.353 g/mol | RDKit | |
| 311.361 g/mol | chempirical lib | |
| 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 |
| 88.34 Ų | RDKit | |
| 84.55 Ų | chempirical lib | |
| LogP | 2.7013000000000007 | RDKit |
| 2.7013 | RDKit | |
| Molar Refractivity | 88.38790000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 310.1317424359999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 310.35 g/mol. Edit any field — others recompute live.
