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N-(Benzyloxycarbonyl)-Β-Alanine
CAS: 2304-94-1 | C11H13NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2304-94-1
Molecular Formula:
C11H13NO4
Molecular Mass:
223.23 g/mol
Names and Synonyms:
N-(Benzyloxycarbonyl)-Β-Alanine
β-Alanine, N-[(phenylmethoxy)carbonyl]-
β-Alanine, N-carboxy-, N-benzyl ester
N-[(Phenylmethoxy)carbonyl]-β-alanine
N-(Benzyloxycarbonyl)-β-alanine
Carbobenzoxy-β-alanine
N-Carbobenzoxy-β-alanine
N-Carbobenzyloxy-β-alanine
N-CBZ-β-alanine
3-(Benzyloxycarbonylamino)propionic acid
NSC 17161
NSC 28943
NSC 657842
3-(Benzyloxycarbonylamino)propanoic acid
3-[N-(Benzyloxycarbonyl)amino]propionic acid
N-Carbobenzoyl-β-alanine
Identifiers:
SMILES:
O=C(O)CCN=C(O)OCc1ccccc1
InChI:
InChI=1S/C11H13NO4/c13-10(14)6-7-12-11(15)16-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,15)(H,13,14)
Key Properties
Melting Point
106 °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 | 223.23 g/mol | CAS Common Chemistry |
| 223.228 g/mol | RDKit | |
| 223.084457896 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCNC(=O)OCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO4/c13-10(14)6-7-12-11(15)16-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,15)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=GEVGRLPYQJTKKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106 °C | CAS Common Chemistry |
| Name | N-(Benzyloxycarbonyl)-β-alanine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 1.5918999999999999 | RDKit |
| Molar Refractivity | 58.41460000000003 | RDKit |
