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Molecule
N-[(1,1-Dimethylethoxy)Carbonyl]-S-(Triphenylmethyl)-L-Cysteine
CAS: 21947-98-8 · C27H29NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21947-98-8
- Molecular Formula
- C27H29NO4S
- Molecular Mass
- 463.60 g/mol
Identifiers
CAS Registry Number
21947-98-8
SMILES
CC(C)(C)OC(O)=N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChI Key
JDTOWOURWBDELG-QHCPKHFHSA-N
InChI
InChI=1S/C27H29NO4S/c1-26(2,3)32-25(31)28-23(24(29)30)19-33-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23H,19H2,1-3H3,(H,28,31)(H,29,30)/t23-/m0/s1
Names and Synonyms
- N-[(1,1-Dimethylethoxy)Carbonyl]-S-(Triphenylmethyl)-L-Cysteine Systematic Name
- N-tert-Butoxycarbonyl-S-tritylcysteine Synonym
- L-Cysteine, N-[(1,1-dimethylethoxy)carbonyl]-S-(triphenylmethyl)- Synonym
- Alanine, N-carboxy-3-(tritylthio)-, N-tert-butyl ester, L- Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-S-(triphenylmethyl)-L-cysteine Synonym
- N-(tert-Butoxycarbonyl)-S-trityl-L-cysteine Synonym
- N-Boc-S-trityl-L-cysteine Synonym
- NSC 129903 Synonym
- 2: PN: US20040265921 PAGE: 4 claimed protein Synonym
- 6: PN: WO2015068532 SEQID: 6 claimed sequence Synonym
- (2R)-2-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 463.60 g/mol | CAS Common Chemistry |
| 463.59900000000016 g/mol | RDKit | |
| 463.599 g/mol | RDKit | |
| 463.592 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CSC(C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C27H29NO4S/c1-26(2,3)32-25(31)28-23(24(29)30)19-33-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23H,19H2,1-3H3,(H,28,31)(H,29,30)/t23-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JDTOWOURWBDELG-QHCPKHFHSA-N | CAS Common Chemistry |
| Melting Point | 76-77 °C | CAS Common Chemistry |
| Name | N-[(1,1-Dimethylethoxy)carbonyl]-S-(triphenylmethyl)-L-cysteine | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 5.894000000000006 | RDKit |
| 5.894 | RDKit | |
| 5.31 | chempirical lib | |
| Molar Refractivity | 133.9916 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2593 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 463.18172940799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 463.60 g/mol. Edit any field — others recompute live.
