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Benzyloxycarbonyl-L-Alanine
CAS: 1142-20-7 | C11H13NO4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1142-20-7
Molecular Formula:
C11H13NO4
Molecular Mass:
223.23 g/mol
Names and Synonyms:
Benzyloxycarbonyl-L-Alanine
L-Alanine, N-[(phenylmethoxy)carbonyl]-
Alanine, N-carboxy-, N-benzyl ester, L-
L-Alanine, N-carboxy-, N-benzyl ester
N-[(Phenylmethoxy)carbonyl]-L-alanine
Benzyloxycarbonyl-L-alanine
N-[(Benzyloxy)carbonyl]-L-alanine
N-Benzoxycarbonyl-L-alanine
N-(Carbobenzoxy)-L-alanine
L-Carbobenzoxyalanine
N-(Benzyloxycarbonyl)-(S)-alanine
L-N-(Benzyloxycarbonyl)alanine
L-Carbobenzyloxyalanine
N-Carbobenzyloxy-L-alanine
NSC 156978
NSC 88469
(S)-2-(Benzyloxycarbonylamino)propanoic acid
(S)-2-[(Benzyloxycarbonyl)amino]propionic acid
L-Cbz alanine
Cbz-L-Ala-OH
(2S)-2-[[(Benzyloxy)carbonyl]amino]propanoic acid
N-Cbz alanine
Identifiers:
SMILES:
C[C@H](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)/t8-/m0/s1
Key Properties
Melting Point
84 °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(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)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=TYRGLVWXHJRKMT-QMMMGPOBSA-N | CAS Common Chemistry |
| Melting Point | 84 °C | CAS Common Chemistry |
| Name | Benzyloxycarbonyl-L-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 |
