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Molecule
(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
Identifiers
CAS Registry Number
17791-52-5
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O
InChI Key
AYMLQYFMYHISQO-QMMMGPOBSA-N
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
Names and Synonyms
- (Tert-Butoxycarbonyl)-L-Histidine Synonym
- L-Histidine, N-[(1,1-dimethylethoxy)carbonyl]- Synonym
- Histidine, N-carboxy-, N-tert-butyl ester, L- Synonym
- Histidine, N-carboxy-, N-tert-butyl ester Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-L-histidine Synonym
- tert-Butyloxycarbonyl-L-histidine Synonym
- N-tert-Butyloxycarbonyl-L-histidine Synonym
- Nα-tert-Butoxycarbonyl-L-histidine Synonym
- N-tert-Butoxycarbonyl-L-histidine Synonym
- N-(tert-Butoxycarbonyl)histidine Synonym
- (tert-Butoxycarbonyl)histidine Synonym
- Nα-(tert-Butyloxycarbonyl)-L-histidine Synonym
- (tert-Butoxycarbonyl)-L-histidine Synonym
- NSC 334942 Synonym
- (+)-Nα-(tert-Butoxycarbonyl)-L-histidine Synonym
- (2S)-2-[[(tert-Butoxy)carbonyl]amino]-3-(1H-imidazol-4-yl)propanoic acid Synonym
- (2S)-3-(1H-Imidazol-3-ium-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.27 g/mol | CAS Common Chemistry |
| 255.274 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 |
| 103.51 Ų | chempirical lib | |
| LogP | 1.1345 | RDKit |
| Molar Refractivity | 64.61730000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 255.121906024 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 255.27 g/mol. Edit any field — others recompute live.
