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Benzyloxycarbonyl-L-Aspartic Acid
CAS: 1152-61-0 | C12H13NO6
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1152-61-0
Molecular Formula:
C12H13NO6
Molecular Mass:
267.24 g/mol
Names and Synonyms:
Benzyloxycarbonyl-L-Aspartic Acid
L-Aspartic acid, N-[(phenylmethoxy)carbonyl]-
Aspartic acid, N-carboxy-, N-benzyl ester, L-
Aspartic acid, N-carboxy-, N-benzyl ester
N-[(Phenylmethoxy)carbonyl]-L-aspartic acid
Carbobenzoxy-L-aspartic acid
N-(Benzyloxycarbonyl)-L-aspartic acid
N-Carbobenzoxy-L-aspartic acid
N-Benzyloxylcarbonyl-L-aspartic acid
Cbz-Asp-OH
N-Carbobenzyloxy-L-aspartic acid
NSC 88479
NSC 9972
Benzyloxycarbonyl-L-aspartic acid
(2S)-2-(Phenylmethoxycarbonylamino)butanedioic acid
(2S)-2-[[(Benzyloxy)carbonyl]amino]butanedioic acid
Identifiers:
SMILES:
O=C(O)C[C@H](N=C(O)OCc1ccccc1)C(=O)O
InChI:
InChI=1S/C12H13NO6/c14-10(15)6-9(11(16)17)13-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,14,15)(H,16,17)/t9-/m0/s1
Key Properties
Melting Point
116 °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 | 267.24 g/mol | CAS Common Chemistry |
| 267.23699999999997 g/mol | RDKit | |
| 267.074287136 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(NC(=O)OCC=1C=CC=CC1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C12H13NO6/c14-10(15)6-9(11(16)17)13-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,14,15)(H,16,17)/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XYXYXSKSTZAEJW-VIFPVBQESA-N | CAS Common Chemistry |
| Melting Point | 116 °C | CAS Common Chemistry |
| Name | Benzyloxycarbonyl-L-aspartic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 116.42 Ų | RDKit |
| LogP | 1.0451000000000001 | RDKit |
| Molar Refractivity | 64.97140000000003 | RDKit |
