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N,N′-[(1S)-1-Methyl-1,2-Ethanediyl]Bis[N-(Carboxymethyl)Glycine]
CAS: 15250-41-6 | C11H18N2O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15250-41-6
Molecular Formula:
C11H18N2O8
Molecular Mass:
306.27 g/mol
Names and Synonyms:
N,N′-[(1S)-1-Methyl-1,2-Ethanediyl]Bis[N-(Carboxymethyl)Glycine]
Glycine, N,N′-[(1S)-1-methyl-1,2-ethanediyl]bis[N-(carboxymethyl)-
Acetic acid, (propylenedinitrilo)tetra-, (+)-
Glycine, N,N′-(1-methyl-1,2-ethanediyl)bis[N-(carboxymethyl)-, (S)-
N,N′-[(1S)-1-Methyl-1,2-ethanediyl]bis[N-(carboxymethyl)glycine]
(+)-1,2-Diaminopropanetetraacetic acid
d-1,2-Diaminopropanetetraacetic acid
(S)-PDTA
Identifiers:
SMILES:
C[C@@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
InChI:
InChI=1S/C11H18N2O8/c1-7(13(5-10(18)19)6-11(20)21)2-12(3-8(14)15)4-9(16)17/h7H,2-6H2,1H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t7-/m0/s1
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 | 306.27 g/mol | CAS Common Chemistry |
| 306.271 g/mol | RDKit | |
| 306.10631553599995 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CN(CC(=O)O)CC(N(CC(=O)O)CC(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H18N2O8/c1-7(13(5-10(18)19)6-11(20)21)2-12(3-8(14)15)4-9(16)17/h7H,2-6H2,1H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XNCSCQSQSGDGES-ZETCQYMHSA-N | CAS Common Chemistry |
| Name | N,N′-[(1S)-1-Methyl-1,2-ethanediyl]bis[N-(carboxymethyl)glycine] | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 155.68 Ų | RDKit |
| LogP | -1.6826999999999963 | RDKit |
| Molar Refractivity | 68.01820000000002 | RDKit |
