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N-(5-Amino-1-Carboxypentyl)Iminodiacetic Acid
CAS: 113231-05-3 | C10H18N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
113231-05-3
Molecular Formula:
C10H18N2O6
Molecular Mass:
262.26 g/mol
Names and Synonyms:
N-(5-Amino-1-Carboxypentyl)Iminodiacetic Acid
L-Lysine, N2,N2-bis(carboxymethyl)-
N2,N2-Bis(carboxymethyl)-L-lysine
Lysine-N,N-diacetic acid
N-(5-Amino-1-carboxypentyl)iminodiacetic acid
53: PN: WO2004025259 PAGE: 47 claimed protein
4: PN: WO2004072260 PAGE: 12 claimed protein
1: PN: US20050123932 PAGE: 1 claimed protein
AB-NTA
13: PN: US20080160089 PAGE: 30 claimed protein
(S)-2,2′-((5-Amino-1-carboxypentyl)azanediyl)diacetic acid
Identifiers:
SMILES:
NCCCC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O
InChI:
InChI=1S/C10H18N2O6/c11-4-2-1-3-7(10(17)18)12(5-8(13)14)6-9(15)16/h7H,1-6,11H2,(H,13,14)(H,15,16)(H,17,18)/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 | 262.26 g/mol | CAS Common Chemistry |
| 262.26199999999994 g/mol | RDKit | |
| 262.116486296 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CN(CC(=O)O)C(C(=O)O)CCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C10H18N2O6/c11-4-2-1-3-7(10(17)18)12(5-8(13)14)6-9(15)16/h7H,1-6,11H2,(H,13,14)(H,15,16)(H,17,18)/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SYFQYGMJENQVQT-ZETCQYMHSA-N | CAS Common Chemistry |
| Name | N-(5-Amino-1-carboxypentyl)iminodiacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 141.16 Ų | RDKit |
| LogP | -0.9601999999999986 | RDKit |
| Molar Refractivity | 61.173800000000014 | RDKit |
