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Molecule
L-Valyl-L-Tyrosine
CAS: 3061-91-4 · C14H20N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3061-91-4
- Molecular Formula
- C14H20N2O4
- Molecular Mass
- 280.32 g/mol
Identifiers
CAS Registry Number
3061-91-4
SMILES
CC(C)[C@H](N)C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChI Key
VEYJKJORLPYVLO-RYUDHWBXSA-N
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
Names and Synonyms
- L-Valyl-L-Tyrosine Synonym
- L-Tyrosine, L-valyl- Synonym
- Tyrosine, N-L-valyl-, L- Synonym
- L-Tyrosine, N-L-valyl- Synonym
- Tyrosine, N-valyl- Synonym
- L-Valyl-L-tyrosine Synonym
- N-L-Valyl-L-tyrosine Synonym
- Valyltyrosine Synonym
- 22: PN: WO03052099 PAGE: 84 claimed protein Synonym
- 29: PN: WO2005081628 SEQID: 1029 claimed protein Synonym
- 99: PN: US20070066537 PAGE: 17 claimed protein Synonym
- 23: PN: US20090239809 SEQID: 23 claimed protein Synonym
- 457: PN: EP2161028 TABLE: 4 claimed protein Synonym
- 138: PN: WO2012013136 SEQID: 183 claimed protein Synonym
- 6: PN: WO2012056205 TABLE: 1 claimed sequence Synonym
- 5: PN: JP2014003971 PAGE: 22 claimed sequence Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.32 g/mol | CAS Common Chemistry |
| 280.324 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 |
| 1.3277 | RDKit | |
| Molar Refractivity | 76.11180000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 280.14230712 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 280.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H20N2O4.
