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Molecule
N-[(Phenylmethoxy)Carbonyl]-L-Histidine
CAS: 14997-58-1 · C14H15N3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14997-58-1
- Molecular Formula
- C14H15N3O4
- Molecular Mass
- 289.29 g/mol
Identifiers
CAS Registry Number
14997-58-1
SMILES
O=C(O)[C@H](Cc1cnc[nH]1)N=C(O)OCc1ccccc1
InChI Key
WCOJOHPAKJFUDF-LBPRGKRZSA-N
InChI
InChI=1S/C14H15N3O4/c18-13(19)12(6-11-7-15-9-16-11)17-14(20)21-8-10-4-2-1-3-5-10/h1-5,7,9,12H,6,8H2,(H,15,16)(H,17,20)(H,18,19)/t12-/m0/s1
Names and Synonyms
- N-[(Phenylmethoxy)Carbonyl]-L-Histidine Common Name
- L-Histidine, N-[(phenylmethoxy)carbonyl]- Synonym
- Histidine, N-carboxy-, N-benzyl ester, L- Synonym
- N-[(Phenylmethoxy)carbonyl]-L-histidine Synonym
- N-(Benzyloxycarbonyl)-L-histidine Synonym
- N-Carbobenzoxy-L-histidine Synonym
- Nα-(Benzyloxycarbonyl)histidine Synonym
- N-Carbobenzoxyhistidine Synonym
- (Benzyloxycarbonyl)histidine Synonym
- Nα-(Benzyloxycarbonyl)-L-histidine Synonym
- N-(Benzyloxycarbonyl)-S-histidine Synonym
- N-α-Carbobenzyloxy-L-histidine Synonym
- (2S)-2-[[(Benzyloxy)carbonyl]amino]-3-(1H-imidazol-4-yl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 289.29 g/mol | CAS Common Chemistry |
| 289.291 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)OCC=1C=CC=CC1)CC2=CN=CN2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H15N3O4/c18-13(19)12(6-11-7-15-9-16-11)17-14(20)21-8-10-4-2-1-3-5-10/h1-5,7,9,12H,6,8H2,(H,15,16)(H,17,20)(H,18,19)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WCOJOHPAKJFUDF-LBPRGKRZSA-N | CAS Common Chemistry |
| Melting Point | 209 °C | CAS Common Chemistry |
| Name | N-[(Phenylmethoxy)carbonyl]-L-histidine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 107.8 Ų | RDKit |
| 103.51 Ų | chempirical lib | |
| LogP | 1.5362 | RDKit |
| Molar Refractivity | 75.01030000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2143 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 289.10625596000006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 289.29 g/mol. Edit any field — others recompute live.
