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S-[(Acetylamino)Methyl]-N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-L-Cysteine
CAS: 86060-81-3 | C21H22N2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86060-81-3
Molecular Formula:
C21H22N2O5S
Molecular Mass:
414.48 g/mol
Names and Synonyms:
S-[(Acetylamino)Methyl]-N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-L-Cysteine
L-Cysteine, S-[(acetylamino)methyl]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-
S-[(Acetylamino)methyl]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-cysteine
N-(((9H-Fluoren-9-yl)methoxy)carbonyl)-S-(acetamidomethyl)-L-cysteine
(2R)-3-[(Acetamidomethyl)sulfanyl]-2-([[(9H-fluoren-9-yl)methoxy]carbonyl]amino)propanoic acid
(2R)-3-(Acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
Identifiers:
SMILES:
CC(O)=NCSC[C@H](N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChI:
InChI=1S/C21H22N2O5S/c1-13(24)22-12-29-11-19(20(25)26)23-21(27)28-10-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,18-19H,10-12H2,1H3,(H,22,24)(H,23,27)(H,25,26)/t19-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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20
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.48 g/mol | CAS Common Chemistry |
| 414.4830000000002 g/mol | RDKit | |
| 414.12494280399994 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CSCNC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H22N2O5S/c1-13(24)22-12-29-11-19(20(25)26)23-21(27)28-10-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,18-19H,10-12H2,1H3,(H,22,24)(H,23,27)(H,25,26)/t19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CSMYOORPUGPKAP-IBGZPJMESA-N | CAS Common Chemistry |
| Name | S-[(Acetylamino)methyl]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-cysteine | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 111.71000000000002 Ų | RDKit |
| LogP | 3.849800000000002 | RDKit |
| Molar Refractivity | 114.22340000000005 | RDKit |
