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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
Names and Synonyms:
N-Tert-Butoxycarbonyl-L-Aspartic Acid Β-Benzyl Ester
L-Aspartic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 4-(phenylmethyl) ester
Aspartic acid, N-carboxy-, 4-benzyl N-tert-butyl ester, L-
N-(tert-Butyloxycarbonyl)-β-benzyl-L-aspartic acid
N-(tert-Butyloxycarbonyl)-L-aspartic acid β-benzyl ester
N-tert-Butoxycarbonyl-L-aspartic acid 4-benzyl ester
N-tert-Butoxycarbonyl-L-aspartic acid β-benzyl ester
N-(tert-Butoxycarbonyl)aspartic acid β-benzyl ester
β-Benzyl N-tert-butoxycarbonylaspartate
(S)-2-tert-Butoxycarbonylaminosuccinic acid 4-benzyl ester
N-[(1,1-Dimethylethoxy)carbonyl]-L-aspartic acid 4-(phenylmethyl) ester
(2S)-4-(Benzyloxy)-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoic acid
N-tert.-Butoxycarbonyl-L-aspartic acid 4-phenylmethyl ester
(S)-4-(Benzyloxy)-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoic acid
Boc-L-Asp(OBn)-OH
(2S)-2-[(2-Methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@@H](CC(=O)OCc1ccccc1)C(=O)O
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
Key Properties
Melting Point
98-101 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 323.35 g/mol | CAS Common Chemistry |
| 323.345 g/mol | RDKit | |
| 323.13688739199995 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 |
| Molar Refractivity | 83.18060000000006 | RDKit |
