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Molecule
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
Identifiers
CAS Registry Number
3987-53-9
SMILES
O=C(O)CN(CC(=O)O)Cc1ccccc1
InChI Key
SZQUPQVVCLFZLC-UHFFFAOYSA-N
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)
Names and Synonyms
- N-(Carboxymethyl)-N-(Phenylmethyl)Glycine Synonym
- Glycine, N-(carboxymethyl)-N-(phenylmethyl)- Synonym
- Acetic acid, (benzylimino)di- Synonym
- N-(Carboxymethyl)-N-(phenylmethyl)glycine Synonym
- N-Benzyliminodiacetic acid Synonym
- Benzyliminodiacetic acid Synonym
- Benzylbis(carboxymethyl)amine Synonym
- NSC 1003 Synonym
- Imidodicarbonic acid, 2-(phenylmethyl)- Synonym
- (Benzyl-carboxymethyl-amino)-acetic acid Synonym
- 2-[Benzyl(carboxymethyl)amino]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.23 g/mol | CAS Common Chemistry |
| 223.228 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 |
| 77.61 Ų | chempirical lib | |
| LogP | 0.6577999999999995 | RDKit |
| 0.6578 | RDKit | |
| Molar Refractivity | 56.99060000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 223.084457896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| 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.
External Resources
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MW = 223.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13NO4.
