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Tert-Butoxycarbonyl-D-Tryptophan
CAS: 5241-64-5 | C16H20N2O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
5241-64-5
Molecular Formula:
C16H20N2O4
Molecular Mass:
304.35 g/mol
Names and Synonyms:
Tert-Butoxycarbonyl-D-Tryptophan
D-Tryptophan, N-[(1,1-dimethylethoxy)carbonyl]-
Tryptophan, N-carboxy-, N-tert-butyl ester, D-
N-[(1,1-Dimethylethoxy)carbonyl]-D-tryptophan
N-tert-Butoxycarbonyl-D-tryptophan
N-tert-Butyloxycarbonyl-D-tryptophan
tert-Butoxycarbonyl-D-tryptophan
N-BOC-D-tryptophan
Boc-D-Tryptophan
(R)-2-[(tert-Butoxycarbonyl)amino]-3-(1H-indol-3-yl)propionic acid
(R)-2-(((tert-Butoxy)carbonyl)amino)-3-(1H-indol-3-yl)propanoic acid
(2R)-3-(1H-Indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChI:
InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20)/t13-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 304.35 g/mol | CAS Common Chemistry |
| 304.34600000000006 g/mol | RDKit | |
| 304.14230711999994 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20)/t13-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NFVNYBJCJGKVQK-CYBMUJFWSA-N | CAS Common Chemistry |
| Name | tert-Butoxycarbonyl-D-tryptophan | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 94.91000000000001 Ų | RDKit |
| LogP | 2.8927000000000005 | RDKit |
| Molar Refractivity | 84.32830000000006 | RDKit |
