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L-Cysteine, S-[(Acetylamino)Methyl]-N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-, Pentafluorophenyl Ester
CAS: 86060-96-0 | C27H21F5N2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86060-96-0
Molecular Formula:
C27H21F5N2O5S
Molecular Mass:
580.53 g/mol
Names and Synonyms:
L-Cysteine, S-[(Acetylamino)Methyl]-N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-, Pentafluorophenyl Ester
L-Cysteine, S-[(acetylamino)methyl]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, pentafluorophenyl ester
(2,3,4,5,6-Pentafluorophenyl) (2R)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
Identifiers:
SMILES:
CC(O)=NCSC[C@H](N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChI:
InChI=1S/C27H21F5N2O5S/c1-13(35)33-12-40-11-19(26(36)39-25-23(31)21(29)20(28)22(30)24(25)32)34-27(37)38-10-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,18-19H,10-12H2,1H3,(H,33,35)(H,34,37)/t19-/m0/s1
Key Properties
Melting Point
155-158 °C @ Solvent: Ethanol, Hexane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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 | 580.53 g/mol | CAS Common Chemistry |
| 580.5310000000003 g/mol | RDKit | |
| 580.1091338719999 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)OC=4C(F)=C(F)C(F)=C(F)C4F)CSCNC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C27H21F5N2O5S/c1-13(35)33-12-40-11-19(26(36)39-25-23(31)21(29)20(28)22(30)24(25)32)34-27(37)38-10-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,18-19H,10-12H2,1H3,(H,33,35)(H,34,37)/t19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LTWRDSKMJYQOLL-IBGZPJMESA-N | CAS Common Chemistry |
| Melting Point | 155-158 °C @ Solvent: Ethanol, Hexane | CAS Common Chemistry |
| Name | L-Cysteine, S-[(acetylamino)methyl]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, pentafluorophenyl ester | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 100.71000000000002 Ų | RDKit |
| LogP | 6.066300000000004 | RDKit |
| Molar Refractivity | 138.45459999999994 | RDKit |
