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N-(Benzyloxycarbonyl)-Dl-Alanine
CAS: 4132-86-9 | C11H13NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4132-86-9
Molecular Formula:
C11H13NO4
Molecular Mass:
223.23 g/mol
Names and Synonyms:
N-(Benzyloxycarbonyl)-Dl-Alanine
Alanine, N-[(phenylmethoxy)carbonyl]-
Alanine, N-carboxy-, N-benzyl ester, DL-
DL-Alanine, N-carboxy-, N-benzyl ester
N-[(Phenylmethoxy)carbonyl]alanine
N-(Benzyloxycarbonyl)-DL-alanine
N-Carbobenzoxy-DL-alanine
Benzyloxycarbonyl-DL-alanine
N-Benzoxycarbonyl-DL-alanine
DL-(Carbobenzyloxy)alanine
N-Carbobenzyloxy-DL-alanine
NSC 27684
N-Cbz-DL-alanine
Z-DL-Ala-OH
2-[(Benzyloxycarbonyl)amino]propanoic acid
DL-Cbz alanine
Identifiers:
SMILES:
CC(N=C(O)OCc1ccccc1)C(=O)O
InChI:
InChI=1S/C11H13NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)
Key Properties
Melting Point
114-115 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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(OCC=1C=CC=CC1)NC(C(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=TYRGLVWXHJRKMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114-115 °C | CAS Common Chemistry |
| Name | N-(Benzyloxycarbonyl)-DL-alanine | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 1.5903 | RDKit |
| Molar Refractivity | 58.39260000000002 | RDKit |
