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Molecule
N-Tert-Butoxycarbonyl-L-Tryptophan
CAS: 13139-14-5 · C16H20N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13139-14-5
- Molecular Formula
- C16H20N2O4
- Molecular Mass
- 304.35 g/mol
Identifiers
CAS Registry Number
13139-14-5
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChI Key
NFVNYBJCJGKVQK-ZDUSSCGKSA-N
InChI
InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1
Names and Synonyms
- N-Tert-Butoxycarbonyl-L-Tryptophan Common Name
- L-Tryptophan, N-[(1,1-dimethylethoxy)carbonyl]- Synonym
- Tryptophan, N-carboxy-, N-tert-butyl ester, L- Synonym
- Tryptophan, N-carboxy-, N-tert-butyl ester Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-L-tryptophan Synonym
- tert-Butoxycarbonyl-L-tryptophan Synonym
- N-tert-Butoxycarbonyl-L-tryptophan Synonym
- N-tert-Butyloxycarbonyl-L-tryptophan Synonym
- Nα-tert-Butoxycarbonyl-L-tryptophan Synonym
- tert-Butyloxycarbonyl-L-tryptophan Synonym
- Nα-tert-Butoxycarbonyltryptophan Synonym
- Nα-BOC-L-tryptophan Synonym
- N-Boc-L-tryptophan Synonym
- N-(tert-Butoxycarbonyl)-L-tryptophan methyl ester Synonym
- NSC 334306 Synonym
- (S)-2-[(tert-Butoxycarbonyl)amino]-3-(1H-indol-3-yl)propionic acid Synonym
- (S)-2-(((tert-Butoxy)carbonyl)amino)-3-(1H-indol-3-yl)propanoic acid Synonym
- N-BOC-L-Trp-OH Synonym
- (2S)-3-(1H-Indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid Synonym
- (2S)-2-[[(tert-Butoxy)carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 304.35 g/mol | CAS Common Chemistry |
| 304.34600000000006 g/mol | RDKit | |
| 304.346 g/mol | RDKit | |
| 305.354 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NFVNYBJCJGKVQK-ZDUSSCGKSA-N | CAS Common Chemistry |
| Melting Point | 135.5-189.5 °C @ Solvent: Ethyl acetate, Ligroine | CAS Common Chemistry |
| Name | N-tert-Butoxycarbonyl-L-tryptophan | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 94.91000000000001 Ų | RDKit |
| 94.91 Ų | RDKit | |
| 91.12 Ų | chempirical lib | |
| LogP | 2.8927000000000005 | RDKit |
| 2.8927 | RDKit | |
| Molar Refractivity | 84.32830000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| Exact Mass | 304.14230711999994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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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 = 304.35 g/mol. Edit any field — others recompute live.
Related
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Other compounds with formula C16H20N2O4.
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