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Molecule
N-Acetyl-L-Tryptophanamide
CAS: 2382-79-8 · C13H15N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2382-79-8
- Molecular Formula
- C13H15N3O2
- Molecular Mass
- 245.28 g/mol
Identifiers
CAS Registry Number
2382-79-8
SMILES
CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=N)O
InChI Key
HNGIZKAMDMBRKJ-LBPRGKRZSA-N
InChI
InChI=1S/C13H15N3O2/c1-8(17)16-12(13(14)18)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7,12,15H,6H2,1H3,(H2,14,18)(H,16,17)/t12-/m0/s1
Names and Synonyms
- N-Acetyl-L-Tryptophanamide Common Name
- 1H-Indole-3-propanamide, α-(acetylamino)-, (αS)- Synonym
- Indole-3-propionamide, α-acetamido-, L- Synonym
- 1H-Indole-3-propanamide, α-(acetylamino)-, (S)- Synonym
- (αS)-α-(Acetylamino)-1H-indole-3-propanamide Synonym
- Acetyltryptophanamide Synonym
- (+)-2-Acetamido-3-(indol-3-yl)propionamide Synonym
- N-L-Acetyltryptophanamide Synonym
- N-Acetyl-L-tryptophanamide Synonym
- NAWA Synonym
- (αS)-N-Acetyl-tryptophan amide Synonym
- (2S)-2-Acetamido-3-(1H-indol-3-yl)propanamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.28 g/mol | CAS Common Chemistry |
| 245.282 g/mol | RDKit | |
| 246.29 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)C(NC(=O)C)CC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C13H15N3O2/c1-8(17)16-12(13(14)18)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7,12,15H,6H2,1H3,(H2,14,18)(H,16,17)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HNGIZKAMDMBRKJ-LBPRGKRZSA-N | CAS Common Chemistry |
| Melting Point | 193-194 °C | CAS Common Chemistry |
| Name | N-Acetyl-L-tryptophanamide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.46000000000001 Ų | RDKit |
| 92.46 Ų | RDKit | |
| LogP | 2.59067 | RDKit |
| 2.5907 | RDKit | |
| Molar Refractivity | 71.88400000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| Exact Mass | 245.11642672 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.
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MW = 245.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H15N3O2.
