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Molecule
N-[(1,1-Dimethylethoxy)Carbonyl]-3-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-D-Alanine
CAS: 131570-56-4 · C23H26N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 131570-56-4
- Molecular Formula
- C23H26N2O6
- Molecular Mass
- 426.47 g/mol
Identifiers
CAS Registry Number
131570-56-4
SMILES
CC(C)(C)OC(O)=N[C@H](CN=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChI Key
MVWPBNQGEGBGRF-LJQANCHMSA-N
InChI
InChI=1S/C23H26N2O6/c1-23(2,3)31-22(29)25-19(20(26)27)12-24-21(28)30-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,25,29)(H,26,27)/t19-/m1/s1
Names and Synonyms
- N-[(1,1-Dimethylethoxy)Carbonyl]-3-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-D-Alanine Systematic Name
- D-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]- Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-D-alanine Synonym
- (R)-2-[(tert-Butoxycarbonyl)amino]-3-[[[(9H-fluoren-9-yl)methoxy]carbonyl]amino]propionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 426.47 g/mol | CAS Common Chemistry |
| 426.4690000000001 g/mol | RDKit | |
| 426.469 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NCC(NC(=O)OC(C)(C)C)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C23H26N2O6/c1-23(2,3)31-22(29)25-19(20(26)27)12-24-21(28)30-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,25,29)(H,26,27)/t19-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MVWPBNQGEGBGRF-LJQANCHMSA-N | CAS Common Chemistry |
| Name | N-[(1,1-Dimethylethoxy)carbonyl]-3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-D-alanine | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 120.94000000000001 Ų | RDKit |
| 120.94 Ų | RDKit | |
| LogP | 3.911800000000002 | RDKit |
| 3.9118 | RDKit | |
| Molar Refractivity | 116.92940000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3478 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 426.17908655199994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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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 = 426.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C23H26N2O6.
