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Boc-L-Phenylalanine
CAS: 13734-34-4 | C14H19NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13734-34-4
Molecular Formula:
C14H19NO4
Molecular Mass:
265.31 g/mol
Names and Synonyms:
Boc-L-Phenylalanine
N-(tert-Butoxycarbonyl)phenylalanine
L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-
Alanine, N-carboxy-3-phenyl-, N-tert-butyl ester, L-
N-[(1,1-Dimethylethoxy)carbonyl]-L-phenylalanine
N-(tert-Butyloxycarbonyl)-L-phenylalanine
tert-Butoxycarbonyl-L-phenylalanine
(tert-Butoxycarbonyl)phenylalanine
N-(tert-Butoxycarbonyl)-L-phenylalanine
N-(tert-Butyloxycarbonyl)phenylalanine
BOC-L-Phenylalanine
(S)-N-(tert-Butoxycarbonyl)phenylalanine
N-BOC-L-phenylalanine
N-(tert-Butoxycarbonyl)-(S)-phenylalanine
N-t-BOC-L-phenylalanine
N-BOC-phenylalanine
(2S)-2-((tert-Butoxycarbonyl)amino)-3-phenylpropionic acid
(2S)-2-(tert-Butoxycarbonylamino)-3-phenylpropanoic acid
NSC 111172
N-BOC-(S)-phenylalanine
(S)-2-[(tert-Butoxycarbonyl)amino]-3-phenylpropionic acid
(S)-N-Boc-phenylalanine
(S)-2-(tert-Butoxycarbonylamino)-3-phenylpropanoic acid
6: PN: RU2506269 PAGE: 13 claimed sequence
Boc-L-Phe-OH
(2S)-2-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
(2S)-2-(tert-Butoxycarbonylamino)-3-phenyl-propanoic acid
(2S)-2-[[(tert-Butoxy)carbonyl]amino]-3-phenylpropanoic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@@H](Cc1ccccc1)C(=O)O
InChI:
InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m0/s1
Key Properties
Melting Point
79-80 °C @ Solvent: Ligroine, Ethyl acetate
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 |
|---|
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 | 265.31 g/mol | CAS Common Chemistry |
| 265.30899999999997 g/mol | RDKit | |
| 265.131408088 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZYJPUMXJBDHSIF-NSHDSACASA-N | CAS Common Chemistry |
| Melting Point | 79-80 °C @ Solvent: Ligroine, Ethyl acetate | CAS Common Chemistry |
| Name | BOC-L-Phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 2.4114 | RDKit |
| Molar Refractivity | 72.47160000000004 | RDKit |
