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Molecule
N,N′-[(1S)-1-Methyl-1,2-Ethanediyl]Bis[N-(Carboxymethyl)Glycine]
CAS: 15250-41-6 · C11H18N2O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15250-41-6
- Molecular Formula
- C11H18N2O8
- Molecular Mass
- 306.27 g/mol
Identifiers
CAS Registry Number
15250-41-6
SMILES
C[C@@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
InChI Key
XNCSCQSQSGDGES-ZETCQYMHSA-N
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
Names and Synonyms
- N,N′-[(1S)-1-Methyl-1,2-Ethanediyl]Bis[N-(Carboxymethyl)Glycine] Synonym
- Glycine, N,N′-[(1S)-1-methyl-1,2-ethanediyl]bis[N-(carboxymethyl)- Synonym
- Acetic acid, (propylenedinitrilo)tetra-, (+)- Synonym
- Glycine, N,N′-(1-methyl-1,2-ethanediyl)bis[N-(carboxymethyl)-, (S)- Synonym
- N,N′-[(1S)-1-Methyl-1,2-ethanediyl]bis[N-(carboxymethyl)glycine] Synonym
- (+)-1,2-Diaminopropanetetraacetic acid Synonym
- d-1,2-Diaminopropanetetraacetic acid Synonym
- (S)-PDTA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.27 g/mol | CAS Common Chemistry |
| 306.271 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 |
| 155.22 Ų | chempirical lib | |
| LogP | -1.6826999999999963 | RDKit |
| -1.6827 | RDKit | |
| Molar Refractivity | 68.01820000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6364 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 306.10631553599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
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MW = 306.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H18N2O8.
