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Molecule
(3R)-4-(1,1-Dimethylethoxy)-3-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]Butanoic Acid
CAS: 203854-51-7 · C23H27NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 203854-51-7
- Molecular Formula
- C23H27NO5
- Molecular Mass
- 397.47 g/mol
Identifiers
CAS Registry Number
203854-51-7
SMILES
CC(C)(C)OC[C@@H](CC(=O)O)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI Key
SKYFRYZPXHNPOK-OAHLLOKOSA-N
InChI
InChI=1S/C23H27NO5/c1-23(2,3)29-13-15(12-21(25)26)24-22(27)28-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,15,20H,12-14H2,1-3H3,(H,24,27)(H,25,26)/t15-/m1/s1
Names and Synonyms
- (3R)-4-(1,1-Dimethylethoxy)-3-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]Butanoic Acid Synonym
- Butanoic acid, 4-(1,1-dimethylethoxy)-3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (3R)- Synonym
- Butanoic acid, 4-(1,1-dimethylethoxy)-3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (R)- Synonym
- (3R)-4-(1,1-Dimethylethoxy)-3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]butanoic acid Synonym
- (3R)-3-(9H-Fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 397.47 g/mol | CAS Common Chemistry |
| 397.4710000000001 g/mol | RDKit | |
| 397.471 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(COC(C)(C)C)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C23H27NO5/c1-23(2,3)29-13-15(12-21(25)26)24-22(27)28-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,15,20H,12-14H2,1-3H3,(H,24,27)(H,25,26)/t15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SKYFRYZPXHNPOK-OAHLLOKOSA-N | CAS Common Chemistry |
| Melting Point | 98 °C | CAS Common Chemistry |
| Name | (3R)-4-(1,1-Dimethylethoxy)-3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]butanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 88.35000000000001 Ų | RDKit |
| 88.35 Ų | RDKit | |
| LogP | 4.387900000000003 | RDKit |
| 4.3879 | RDKit | |
| Molar Refractivity | 111.48260000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3913 | RDKit |
| 0.39 | chempirical lib | |
| Exact Mass | 397.188922964 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 = 397.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C23H27NO5.
