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(2S)-2-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-4-(Methylsulfinyl)Butanoic Acid
CAS: 76265-70-8 | C20H21NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76265-70-8
Molecular Formula:
C20H21NO5S
Molecular Mass:
387.46 g/mol
Names and Synonyms:
(2S)-2-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-4-(Methylsulfinyl)Butanoic Acid
Butanoic acid, 2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-4-(methylsulfinyl)-, (2S)-
(2S)-2-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-(methylsulfinyl)butanoic acid
(2S)-2-([[(9H-Fluoren-9-yl)methoxy]carbonyl]amino)-4-methanesulfinylbutanoic acid
(2S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(methylsulfinyl)butanoic acid
Identifiers:
SMILES:
CS(=O)CC[C@H](N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChI:
InChI=1S/C20H21NO5S/c1-27(25)11-10-18(19(22)23)21-20(24)26-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,10-12H2,1H3,(H,21,24)(H,22,23)/t18-,27?/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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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 | 387.46 g/mol | CAS Common Chemistry |
| 387.45700000000016 g/mol | RDKit | |
| 387.11404377199995 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CCS(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H21NO5S/c1-27(25)11-10-18(19(22)23)21-20(24)26-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,10-12H2,1H3,(H,21,24)(H,22,23)/t18-,27?/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CEHRSUBRZOGRSW-HSYKDVHTSA-N | CAS Common Chemistry |
| Name | (2S)-2-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-(methylsulfinyl)butanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 96.19000000000001 Ų | RDKit |
| LogP | 2.9513000000000007 | RDKit |
| Molar Refractivity | 104.71100000000007 | RDKit |
