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Molecule
N-Tert-Butoxycarbonyl-L-Aspartic Acid Β-Benzyl Ester
CAS: 7536-58-5 · C16H21NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7536-58-5
- Molecular Formula
- C16H21NO6
- Molecular Mass
- 323.35 g/mol
Identifiers
CAS Registry Number
7536-58-5
SMILES
CC(C)(C)OC(O)=N[C@@H](CC(=O)OCc1ccccc1)C(=O)O
InChI Key
SOHLZANWVLCPHK-LBPRGKRZSA-N
InChI
InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m0/s1
Names and Synonyms
- N-Tert-Butoxycarbonyl-L-Aspartic Acid Β-Benzyl Ester Common Name
- L-Aspartic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 4-(phenylmethyl) ester Synonym
- Aspartic acid, N-carboxy-, 4-benzyl N-tert-butyl ester, L- Synonym
- N-(tert-Butyloxycarbonyl)-β-benzyl-L-aspartic acid Synonym
- N-(tert-Butyloxycarbonyl)-L-aspartic acid β-benzyl ester Synonym
- N-tert-Butoxycarbonyl-L-aspartic acid 4-benzyl ester Synonym
- N-tert-Butoxycarbonyl-L-aspartic acid β-benzyl ester Synonym
- N-(tert-Butoxycarbonyl)aspartic acid β-benzyl ester Synonym
- β-Benzyl N-tert-butoxycarbonylaspartate Synonym
- (S)-2-tert-Butoxycarbonylaminosuccinic acid 4-benzyl ester Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-L-aspartic acid 4-(phenylmethyl) ester Synonym
- (2S)-4-(Benzyloxy)-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoic acid Synonym
- N-tert.-Butoxycarbonyl-L-aspartic acid 4-phenylmethyl ester Synonym
- (S)-4-(Benzyloxy)-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoic acid Synonym
- Boc-L-Asp(OBn)-OH Synonym
- (2S)-2-[(2-Methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 323.35 g/mol | CAS Common Chemistry |
| 323.345 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC(=O)OCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SOHLZANWVLCPHK-LBPRGKRZSA-N | CAS Common Chemistry |
| Melting Point | 98-101 °C | CAS Common Chemistry |
| Name | N-tert-Butoxycarbonyl-L-aspartic acid β-benzyl ester | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 105.42 Ų | RDKit |
| LogP | 2.3022 | RDKit |
| 2.17 | chempirical lib | |
| Molar Refractivity | 83.18060000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 323.13688739199995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 323.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H21NO6.
