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N-(Carboxymethyl)-N-(Phenylmethyl)Glycine
CAS: 3987-53-9 | C11H13NO4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
3987-53-9
Molecular Formula:
C11H13NO4
Molecular Mass:
223.23 g/mol
Names and Synonyms:
N-(Carboxymethyl)-N-(Phenylmethyl)Glycine
Glycine, N-(carboxymethyl)-N-(phenylmethyl)-
Acetic acid, (benzylimino)di-
N-(Carboxymethyl)-N-(phenylmethyl)glycine
N-Benzyliminodiacetic acid
Benzyliminodiacetic acid
Benzylbis(carboxymethyl)amine
NSC 1003
Imidodicarbonic acid, 2-(phenylmethyl)-
(Benzyl-carboxymethyl-amino)-acetic acid
2-[Benzyl(carboxymethyl)amino]acetic acid
Identifiers:
SMILES:
O=C(O)CN(CC(=O)O)Cc1ccccc1
InChI:
InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)
Key Properties
Melting Point
198 °C (decomp)
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)CN(CC(=O)O)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=SZQUPQVVCLFZLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 198 °C (decomp) | CAS Common Chemistry |
| Name | N-(Carboxymethyl)-N-(phenylmethyl)glycine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.84 Ų | RDKit |
| LogP | 0.6577999999999995 | RDKit |
| Molar Refractivity | 56.99060000000003 | RDKit |
