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Molecule
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
Identifiers
CAS Registry Number
20898-44-6
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O
InChI Key
OUHPNBGKEMHUCQ-HNNXBMFYSA-N
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
Names and Synonyms
- N-[(1,1-Dimethylethoxy)Carbonyl]-1-(Phenylmethyl)-L-Histidine Synonym
- L-Histidine, N-[(1,1-dimethylethoxy)carbonyl]-1-(phenylmethyl)- Synonym
- Histidine, 1-benzyl-N-carboxy-, N-tert-butyl ester, L- Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-1-(phenylmethyl)-L-histidine Synonym
- tert-Butoxycarbonyl-Nim-benzyl-L-histidine Synonym
- Nα-tert-Butoxycarbonyl-Nim-benzyl-L-histidine Synonym
- N-tert-Butoxycarbonyl-1-phenylmethyl-L-histidine Synonym
- NSC 164043 Synonym
- Boc-L-his(bn)-oh Synonym
- (2S)-3-(1-Benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid Synonym
- (2S)-3-(1-Benzyl-1H-imidazol-4-yl)-2-[[(tert-butoxy)carbonyl]amino]propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 345.40 g/mol | CAS Common Chemistry |
| 345.39900000000006 g/mol | RDKit | |
| 345.399 g/mol | RDKit | |
| 346.407 g/mol | chempirical lib | |
| 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 |
| 4 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 96.94000000000001 Ų | RDKit |
| 96.94 Ų | RDKit | |
| 103.15 Ų | chempirical lib | |
| LogP | 2.6562 | RDKit |
| Molar Refractivity | 93.80060000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3889 | RDKit |
| 0.39 | chempirical lib | |
| Exact Mass | 345.168856216 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 345.40 g/mol. Edit any field — others recompute live.
