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(Tert-Butoxycarbonyl)-L-Histidine
CAS: 17791-52-5 | C11H17N3O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
17791-52-5
Molecular Formula:
C11H17N3O4
Molecular Mass:
255.27 g/mol
Names and Synonyms:
(Tert-Butoxycarbonyl)-L-Histidine
L-Histidine, N-[(1,1-dimethylethoxy)carbonyl]-
Histidine, N-carboxy-, N-tert-butyl ester, L-
Histidine, N-carboxy-, N-tert-butyl ester
N-[(1,1-Dimethylethoxy)carbonyl]-L-histidine
tert-Butyloxycarbonyl-L-histidine
N-tert-Butyloxycarbonyl-L-histidine
Nα-tert-Butoxycarbonyl-L-histidine
N-tert-Butoxycarbonyl-L-histidine
N-(tert-Butoxycarbonyl)histidine
(tert-Butoxycarbonyl)histidine
Nα-(tert-Butyloxycarbonyl)-L-histidine
(tert-Butoxycarbonyl)-L-histidine
NSC 334942
(+)-Nα-(tert-Butoxycarbonyl)-L-histidine
(2S)-2-[[(tert-Butoxy)carbonyl]amino]-3-(1H-imidazol-4-yl)propanoic acid
(2S)-3-(1H-Imidazol-3-ium-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O
InChI:
InChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)14-8(9(15)16)4-7-5-12-6-13-7/h5-6,8H,4H2,1-3H3,(H,12,13)(H,14,17)(H,15,16)/t8-/m0/s1
Key Properties
Melting Point
192-196 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 255.27 g/mol | CAS Common Chemistry |
| 255.274 g/mol | RDKit | |
| 255.121906024 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC1=CN=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)14-8(9(15)16)4-7-5-12-6-13-7/h5-6,8H,4H2,1-3H3,(H,12,13)(H,14,17)(H,15,16)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AYMLQYFMYHISQO-QMMMGPOBSA-N | CAS Common Chemistry |
| Melting Point | 192-196 °C | CAS Common Chemistry |
| Name | (tert-Butoxycarbonyl)-L-histidine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 107.8 Ų | RDKit |
| LogP | 1.1345 | RDKit |
| Molar Refractivity | 64.61730000000003 | RDKit |
