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Molecule
S-[(Acetylamino)Methyl]-N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-L-Cysteine
CAS: 86060-81-3 · C21H22N2O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 86060-81-3
- Molecular Formula
- C21H22N2O5S
- Molecular Mass
- 414.48 g/mol
Identifiers
CAS Registry Number
86060-81-3
SMILES
CC(O)=NCSC[C@H](N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChI Key
CSMYOORPUGPKAP-IBGZPJMESA-N
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
Names and Synonyms
- S-[(Acetylamino)Methyl]-N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-L-Cysteine Systematic Name
- L-Cysteine, S-[(acetylamino)methyl]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]- Synonym
- S-[(Acetylamino)methyl]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-cysteine Synonym
- N-(((9H-Fluoren-9-yl)methoxy)carbonyl)-S-(acetamidomethyl)-L-cysteine Synonym
- (2R)-3-[(Acetamidomethyl)sulfanyl]-2-([[(9H-fluoren-9-yl)methoxy]carbonyl]amino)propanoic acid Synonym
- (2R)-3-(Acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.48 g/mol | CAS Common Chemistry |
| 414.4830000000002 g/mol | RDKit | |
| 414.483 g/mol | RDKit | |
| 414.476 g/mol | chempirical lib | |
| 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 |
| 111.71 Ų | RDKit | |
| LogP | 3.849800000000002 | RDKit |
| 3.8498 | RDKit | |
| Molar Refractivity | 114.22340000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 414.12494280399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 414.48 g/mol. Edit any field — others recompute live.
