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L-Valyl-L-Tyrosine
CAS: 3061-91-4 | C14H20N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3061-91-4
Molecular Formula:
C14H20N2O4
Molecular Mass:
280.32 g/mol
Names and Synonyms:
L-Valyl-L-Tyrosine
L-Tyrosine, L-valyl-
Tyrosine, N-L-valyl-, L-
L-Tyrosine, N-L-valyl-
Tyrosine, N-valyl-
L-Valyl-L-tyrosine
N-L-Valyl-L-tyrosine
Valyltyrosine
22: PN: WO03052099 PAGE: 84 claimed protein
29: PN: WO2005081628 SEQID: 1029 claimed protein
99: PN: US20070066537 PAGE: 17 claimed protein
23: PN: US20090239809 SEQID: 23 claimed protein
457: PN: EP2161028 TABLE: 4 claimed protein
138: PN: WO2012013136 SEQID: 183 claimed protein
6: PN: WO2012056205 TABLE: 1 claimed sequence
5: PN: JP2014003971 PAGE: 22 claimed sequence
Identifiers:
SMILES:
CC(C)[C@H](N)C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChI:
InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)/t11-,12-/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 | 280.32 g/mol | CAS Common Chemistry |
| 280.324 g/mol | RDKit | |
| 280.14230712 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)C(N)C(C)C)CC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)/t11-,12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VEYJKJORLPYVLO-RYUDHWBXSA-N | CAS Common Chemistry |
| Name | L-Valyl-L-tyrosine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 116.14 Ų | RDKit |
| LogP | 1.3276999999999999 | RDKit |
| Molar Refractivity | 76.11180000000003 | RDKit |
