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Molecule
Fmoc-L-Trp(Boc)-Oh
CAS: 143824-78-6 · C31H30N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 143824-78-6
- Molecular Formula
- C31H30N2O6
- Molecular Mass
- 526.59 g/mol
Identifiers
CAS Registry Number
143824-78-6
SMILES
CC(C)(C)OC(=O)n1cc(C[C@H](N=C(O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21
InChI Key
ADOHASQZJSJZBT-SANMLTNESA-N
InChI
InChI=1S/C31H30N2O6/c1-31(2,3)39-30(37)33-17-19(20-10-8-9-15-27(20)33)16-26(28(34)35)32-29(36)38-18-25-23-13-6-4-11-21(23)22-12-5-7-14-24(22)25/h4-15,17,25-26H,16,18H2,1-3H3,(H,32,36)(H,34,35)/t26-/m0/s1
Names and Synonyms
- Fmoc-L-Trp(Boc)-Oh Common Name
- L-Tryptophan, 1-[(1,1-dimethylethoxy)carbonyl]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]- Synonym
- 1-[(1,1-Dimethylethoxy)carbonyl]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-tryptophan Synonym
- 3-[(2S)-2-Carboxy-2-[[[(9H-fluoren-9-yl)methoxy]carbonyl]amino]ethyl]indole-1-carboxylic acid tert-butyl ester Synonym
- Fmoc-L-Trp(Boc)-OH Synonym
- (2S)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 526.59 g/mol | CAS Common Chemistry |
| 526.5890000000002 g/mol | RDKit | |
| 526.589 g/mol | RDKit | |
| 527.597 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC4=CN(C(=O)OC(C)(C)C)C=5C=CC=CC54 | CAS Common Chemistry |
| InChI | InChI=1S/C31H30N2O6/c1-31(2,3)39-30(37)33-17-19(20-10-8-9-15-27(20)33)16-26(28(34)35)32-29(36)38-18-25-23-13-6-4-11-21(23)22-12-5-7-14-24(22)25/h4-15,17,25-26H,16,18H2,1-3H3,(H,32,36)(H,34,35)/t26-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ADOHASQZJSJZBT-SANMLTNESA-N | CAS Common Chemistry |
| Name | Fmoc-L-Trp(Boc)-OH | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 110.35000000000001 Ų | RDKit |
| 110.35 Ų | RDKit | |
| 117.42 Ų | chempirical lib | |
| LogP | 6.163300000000006 | RDKit |
| 6.1633 | RDKit | |
| Molar Refractivity | 148.43459999999982 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2581 | RDKit |
| Exact Mass | 526.2103866799999 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 = 526.59 g/mol. Edit any field — others recompute live.
