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Molecule
N-Acetyl-D-Tryptophan
CAS: 2280-01-5 · C13H14N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2280-01-5
- Molecular Formula
- C13H14N2O3
- Molecular Mass
- 246.27 g/mol
Identifiers
CAS Registry Number
2280-01-5
SMILES
CC(O)=N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChI Key
DZTHIGRZJZPRDV-GFCCVEGCSA-N
InChI
InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1
Names and Synonyms
- N-Acetyl-D-Tryptophan Common Name
- D-Tryptophan, N-acetyl- Synonym
- Tryptophan, N-acetyl-, D- Synonym
- N-Acetyl-D-tryptophan Synonym
- N-Acetyl-(R)-tryptophan Synonym
- (R)-N-Acetyltryptophan Synonym
- (2R)-2-Acetamido-3-(1H-indol-3-yl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.27 g/mol | CAS Common Chemistry |
| 246.266 g/mol | RDKit | |
| 247.274 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(NC(=O)C)CC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DZTHIGRZJZPRDV-GFCCVEGCSA-N | CAS Common Chemistry |
| Melting Point | 180-181 °C @ Solvent: Water | CAS Common Chemistry |
| Name | N-Acetyl-D-tryptophan | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 85.68 Ų | RDKit |
| 81.89 Ų | chempirical lib | |
| LogP | 2.1399999999999997 | RDKit |
| 2.14 | RDKit | |
| Molar Refractivity | 69.16430000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| Exact Mass | 246.100442308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 246.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H14N2O3.
