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Glycyl-L-Aspartic Acid
CAS: 4685-12-5 | C6H10N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4685-12-5
Molecular Formula:
C6H10N2O5
Molecular Mass:
190.16 g/mol
Names and Synonyms:
Glycyl-L-Aspartic Acid
L-Aspartic acid, glycyl-
Aspartic acid, N-glycyl-, L-
L-Aspartic acid, N-glycyl-
Glycyl-L-aspartic acid
N-Glycylaspartic acid
Glycylaspartic acid
N-Glycyl-L-aspartic acid
43: PN: EP2161028 PAGE: 10 claimed protein
61: PN: WO2011146121 PAGE: 115 claimed sequence
116: PN: WO2012050923 SEQID: 143 unclaimed protein
(S)-2-(2-Aminoacetamido)succinic acid
(2S)-2-[(2-Aminoacetyl)amino]butanedioic acid
6: PN: WO2020046069 SEQID: 7 claimed protein
4: PN: KR20200025906 SEQID: 4 claimed sequence
13: PN: WO2021055880 SEQID: 14 claimed protein
Identifiers:
SMILES:
NCC(O)=N[C@@H](CC(=O)O)C(=O)O
InChI:
InChI=1S/C6H10N2O5/c7-2-4(9)8-3(6(12)13)1-5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/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 | 190.16 g/mol | CAS Common Chemistry |
| 190.155 g/mol | RDKit | |
| 190.05897142 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(NC(=O)CN)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H10N2O5/c7-2-4(9)8-3(6(12)13)1-5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SCCPDJAQCXWPTF-VKHMYHEASA-N | CAS Common Chemistry |
| Name | Glycyl-L-aspartic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 133.21 Ų | RDKit |
| LogP | -1.1704999999999992 | RDKit |
| Molar Refractivity | 42.79480000000001 | RDKit |
