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Molecule
(2S)-2-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-4-(Methylsulfinyl)Butanoic Acid
CAS: 76265-70-8 · C20H21NO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 76265-70-8
- Molecular Formula
- C20H21NO5S
- Molecular Mass
- 387.46 g/mol
Identifiers
CAS Registry Number
76265-70-8
SMILES
CS(=O)CC[C@H](N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChI Key
CEHRSUBRZOGRSW-HSYKDVHTSA-N
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
Names and Synonyms
- (2S)-2-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-4-(Methylsulfinyl)Butanoic Acid Systematic Name
- Butanoic acid, 2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-4-(methylsulfinyl)-, (2S)- Synonym
- (2S)-2-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-(methylsulfinyl)butanoic acid Synonym
- (2S)-2-([[(9H-Fluoren-9-yl)methoxy]carbonyl]amino)-4-methanesulfinylbutanoic acid Synonym
- (2S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(methylsulfinyl)butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 387.46 g/mol | CAS Common Chemistry |
| 387.45700000000016 g/mol | RDKit | |
| 387.457 g/mol | RDKit | |
| 387.45 g/mol | chempirical lib | |
| 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 |
| 96.19 Ų | RDKit | |
| LogP | 2.9513000000000007 | RDKit |
| 2.9513 | RDKit | |
| Molar Refractivity | 104.71100000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 387.11404377199995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 387.46 g/mol. Edit any field — others recompute live.
