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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
Names and Synonyms:
N-[(1,1-Dimethylethoxy)Carbonyl]-S-(Triphenylmethyl)-L-Cysteine
N-tert-Butoxycarbonyl-S-tritylcysteine
L-Cysteine, N-[(1,1-dimethylethoxy)carbonyl]-S-(triphenylmethyl)-
Alanine, N-carboxy-3-(tritylthio)-, N-tert-butyl ester, L-
N-[(1,1-Dimethylethoxy)carbonyl]-S-(triphenylmethyl)-L-cysteine
N-(tert-Butoxycarbonyl)-S-trityl-L-cysteine
N-Boc-S-trityl-L-cysteine
NSC 129903
2: PN: US20040265921 PAGE: 4 claimed protein
6: PN: WO2015068532 SEQID: 6 claimed sequence
(2R)-2-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
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
Key Properties
Melting Point
76-77 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
80
60
40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 463.60 g/mol | CAS Common Chemistry |
| 463.59900000000016 g/mol | RDKit | |
| 463.18172940799997 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 133.9916 | RDKit |
