Back to Search
N-[(1,1-Dimethylethoxy)Carbonyl]-1-(Phenylmethyl)-L-Histidine
CAS: 20898-44-6 | C18H23N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20898-44-6
Molecular Formula:
C18H23N3O4
Molecular Mass:
345.40 g/mol
Names and Synonyms:
N-[(1,1-Dimethylethoxy)Carbonyl]-1-(Phenylmethyl)-L-Histidine
L-Histidine, N-[(1,1-dimethylethoxy)carbonyl]-1-(phenylmethyl)-
Histidine, 1-benzyl-N-carboxy-, N-tert-butyl ester, L-
N-[(1,1-Dimethylethoxy)carbonyl]-1-(phenylmethyl)-L-histidine
tert-Butoxycarbonyl-Nim-benzyl-L-histidine
Nα-tert-Butoxycarbonyl-Nim-benzyl-L-histidine
N-tert-Butoxycarbonyl-1-phenylmethyl-L-histidine
NSC 164043
Boc-L-his(bn)-oh
(2S)-3-(1-Benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
(2S)-3-(1-Benzyl-1H-imidazol-4-yl)-2-[[(tert-butoxy)carbonyl]amino]propanoic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O
InChI:
InChI=1S/C18H23N3O4/c1-18(2,3)25-17(24)20-15(16(22)23)9-14-11-21(12-19-14)10-13-7-5-4-6-8-13/h4-8,11-12,15H,9-10H2,1-3H3,(H,20,24)(H,22,23)/t15-/m0/s1
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 | 345.40 g/mol | CAS Common Chemistry |
| 345.39900000000006 g/mol | RDKit | |
| 345.168856216 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC=1N=CN(C1)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H23N3O4/c1-18(2,3)25-17(24)20-15(16(22)23)9-14-11-21(12-19-14)10-13-7-5-4-6-8-13/h4-8,11-12,15H,9-10H2,1-3H3,(H,20,24)(H,22,23)/t15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OUHPNBGKEMHUCQ-HNNXBMFYSA-N | CAS Common Chemistry |
| Name | N-[(1,1-Dimethylethoxy)carbonyl]-1-(phenylmethyl)-L-histidine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 96.94000000000001 Ų | RDKit |
| LogP | 2.6562 | RDKit |
| Molar Refractivity | 93.80060000000007 | RDKit |
