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Molecule
N-Tert-Butoxycarbonyl-D-Phenylalanine
CAS: 18942-49-9 · C14H19NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18942-49-9
- Molecular Formula
- C14H19NO4
- Molecular Mass
- 265.31 g/mol
Identifiers
CAS Registry Number
18942-49-9
SMILES
CC(C)(C)OC(O)=N[C@H](Cc1ccccc1)C(=O)O
InChI Key
ZYJPUMXJBDHSIF-LLVKDONJSA-N
InChI
InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m1/s1
Names and Synonyms
- N-Tert-Butoxycarbonyl-D-Phenylalanine Common Name
- D-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]- Synonym
- Alanine, N-carboxy-3-phenyl-, N-tert-butyl ester, D- Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-D-phenylalanine Synonym
- N-tert-Butoxycarbonyl-D-phenylalanine Synonym
- tert-Butoxycarbonyl-D-phenylalanine Synonym
- BOC-D-phenylalanine Synonym
- (R)-N-(tert-Butoxycarbonyl)phenylalanine Synonym
- N-BOC-D-phenylalanine Synonym
- N-tert-Butyloxycarbonyl-D-phenylalanine Synonym
- (2R)-2-(tert-Butoxycarbonylamino)-3-phenylpropanoic acid Synonym
- (R)-2-[(tert-Butoxycarbonyl)amino]-3-phenylpropionic acid Synonym
- (2R)-2-[(tert-Butoxycarbonyl)amino]-3-phenylpropionic acid Synonym
- (R)-2-(tert-Butoxycarbonylamino)-3-phenylpropanoic acid Synonym
- tert-Butyloxycarbonyl-D-phenylalanine Synonym
- (R)-2-((tert-Butoxycarbonyl)amino)-3-phenylpropionic acid Synonym
- (2R)-2-[[(tert-Butoxy)carbonyl]amino]-3-phenylpropanoic acid Synonym
- (2R)-2-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.31 g/mol | CAS Common Chemistry |
| 265.30899999999997 g/mol | RDKit | |
| 265.309 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZYJPUMXJBDHSIF-LLVKDONJSA-N | CAS Common Chemistry |
| Melting Point | 88-89 °C | CAS Common Chemistry |
| Name | N-tert-Butoxycarbonyl-D-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 2.4114 | RDKit |
| 2.27 | chempirical lib | |
| Molar Refractivity | 72.47160000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 265.131408088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 265.31 g/mol. Edit any field — others recompute live.
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