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Molecule
L-Alanyl-L-Tryptophan
CAS: 16305-75-2 · C14H17N3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16305-75-2
- Molecular Formula
- C14H17N3O3
- Molecular Mass
- 275.31 g/mol
Identifiers
CAS Registry Number
16305-75-2
SMILES
C[C@H](N)C(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChI Key
WUGMRIBZSVSJNP-UFBFGSQYSA-N
InChI
InChI=1S/C14H17N3O3/c1-8(15)13(18)17-12(14(19)20)6-9-7-16-11-5-3-2-4-10(9)11/h2-5,7-8,12,16H,6,15H2,1H3,(H,17,18)(H,19,20)/t8-,12-/m0/s1
Names and Synonyms
- L-Alanyl-L-Tryptophan Synonym
- L-Tryptophan, L-alanyl- Synonym
- Tryptophan, N-L-alanyl-, L- Synonym
- L-Tryptophan, N-L-alanyl- Synonym
- Tryptophan, N-alanyl- Synonym
- L-Alanyl-L-tryptophan Synonym
- Alanyltryptophan Synonym
- NSC 97948 Synonym
- 178: PN: EP2161028 PAGE: 10 claimed protein Synonym
- 7: PN: JP2010248096 PAGE: 2 claimed protein Synonym
- 196: PN: WO2011146121 PAGE: 117 claimed sequence Synonym
- 15: PN: WO2012076822 PAGE: 51 claimed sequence Synonym
- 4: PN: JP2014003971 PAGE: 22 claimed sequence Synonym
- 1: PN: WO2014020129 PAGE: 145 claimed sequence Synonym
- 21: PN: JP2014079213 TABLE: 2 claimed sequence Synonym
- 54: PN: WO2020097235 SEQID: 283 claimed protein Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 275.31 g/mol | CAS Common Chemistry |
| 275.30800000000005 g/mol | RDKit | |
| 275.308 g/mol | RDKit | |
| 276.316 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(NC(=O)C(N)C)CC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C14H17N3O3/c1-8(15)13(18)17-12(14(19)20)6-9-7-16-11-5-3-2-4-10(9)11/h2-5,7-8,12,16H,6,15H2,1H3,(H,17,18)(H,19,20)/t8-,12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WUGMRIBZSVSJNP-UFBFGSQYSA-N | CAS Common Chemistry |
| Melting Point | 260 °C | CAS Common Chemistry |
| Name | L-Alanyl-L-tryptophan | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 111.7 Ų | RDKit |
| 107.91 Ų | chempirical lib | |
| LogP | 1.4672999999999998 | RDKit |
| 1.4673 | RDKit | |
| 1.42 | chempirical lib | |
| Molar Refractivity | 77.13970000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| Exact Mass | 275.126991404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
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MW = 275.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H17N3O3.
