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N-Methyl-N-[(Phenylmethoxy)Carbonyl]Glycine
CAS: 39608-31-6 | C11H13NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39608-31-6
Molecular Formula:
C11H13NO4
Molecular Mass:
223.23 g/mol
Names and Synonyms:
N-Methyl-N-[(Phenylmethoxy)Carbonyl]Glycine
Glycine, N-methyl-N-[(phenylmethoxy)carbonyl]-
Sarcosine, N-carboxy-, N-benzyl ester
N-Methyl-N-[(phenylmethoxy)carbonyl]glycine
N-(Benzyloxycarbonyl)sarcosine
N-Carbobenzoxysarcosine
N-(Phenylmethoxycarbonyl)sarcosine
N-Benzyloxycarbonyl-N-methylglycine
Cbz-Sar-OH
NSC 97943
[(Benzyloxycarbonyl)(methyl)amino]acetic acid
2-[(Benzyloxycarbonyl)(methyl)amino]acetic acid
2-[Methyl(phenylmethoxycarbonyl)amino]acetic acid
Identifiers:
SMILES:
CN(CC(=O)O)C(=O)OCc1ccccc1
InChI:
InChI=1S/C11H13NO4/c1-12(7-10(13)14)11(15)16-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14)
Key Properties
Melting Point
54 °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 |
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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 |
| 223.22799999999998 g/mol | RDKit | |
| 223.084457896 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CN(C(=O)OCC=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO4/c1-12(7-10(13)14)11(15)16-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=CBWFTZNMONHKNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54 °C | CAS Common Chemistry |
| Name | N-Methyl-N-[(phenylmethoxy)carbonyl]glycine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.84 Ų | RDKit |
| LogP | 1.3396000000000001 | RDKit |
| Molar Refractivity | 56.89280000000003 | RDKit |
