Back to Search
L-Alanyl-L-Alanine
CAS: 1948-31-8 | C6H12N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1948-31-8
Molecular Formula:
C6H12N2O3
Molecular Mass:
160.17 g/mol
Names and Synonyms:
L-Alanyl-L-Alanine
L-Alanine, L-alanyl-
Alanine, N-L-alanyl-, L-
L-Alanine, N-L-alanyl-
L-Alanyl-L-alanine
Dialanine
α-Alanylalanine
Di-L-alanine
NSC 89598
124: PN: WO2006024694 SEQID: 124 claimed protein
18: PN: US20100215657 SEQID: 18 claimed protein
73: PN: US20110195077 SEQID: 18 claimed sequence
14: PN: WO2014063098 TABLE: 5 claimed protein
11: PN: WO2011146121 PAGE: 113 claimed sequence
10: PN: WO2013027191 SEQID: 18 claimed sequence
109: PN: US20130123467 SEQID: 133 claimed protein
1: PN: WO2013168108 PAGE: 128 claimed sequence
9: PN: WO2014102104 SEQID: 108 claimed protein
9: PN: WO2014102101 SEQID: 309 claimed protein
49: PN: WO2014102103 TABLE: 1 claimed protein
28: PN: WO2014102100 TABLE: 1 claimed protein
8: PN: WO2016088059 SEQID: 18 claimed sequence
3: PN: WO2016096741 SEQID: 26 claimed protein
DNA (synthetic CD8 antigen transmembrane domain)
25: PN: WO2018040537 SEQID: 43 claimed DNA
3: PN: JP2019112401 FIGURE: 3 claimed sequence
3: PN: WO2020009548 SEQID: 3 claimed protein
Identifiers:
SMILES:
C[C@H](N)C(O)=N[C@@H](C)C(=O)O
InChI:
InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1
Key Properties
Melting Point
297 °C (decomp)
CAS Common Chemistry
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 | 160.17 g/mol | CAS Common Chemistry |
| 160.17299999999997 g/mol | RDKit | |
| 160.084792244 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)C(N)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DEFJQIDDEAULHB-IMJSIDKUSA-N | CAS Common Chemistry |
| Melting Point | 297 °C (decomp) | CAS Common Chemistry |
| Name | L-Alanyl-L-alanine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 95.91000000000001 Ų | RDKit |
| LogP | -0.2368000000000004 | RDKit |
| Molar Refractivity | 40.81099999999999 | RDKit |
