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Molecule
N-(9-Fluorenylmethoxycarbonyl)-D-Alanine
CAS: 79990-15-1 · C18H17NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79990-15-1
- Molecular Formula
- C18H17NO4
- Molecular Mass
- 311.34 g/mol
Identifiers
CAS Registry Number
79990-15-1
SMILES
C[C@@H](N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChI Key
QWXZOFZKSQXPDC-LLVKDONJSA-N
InChI
InChI=1S/C18H17NO4/c1-11(17(20)21)19-18(22)23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16H,10H2,1H3,(H,19,22)(H,20,21)/t11-/m1/s1
Names and Synonyms
- N-(9-Fluorenylmethoxycarbonyl)-D-Alanine Common Name
- D-Fmoc-Alanine Synonym
- FMOC-D-Alanine Synonym
- D-Alanine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]- Synonym
- N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-D-alanine Synonym
- N-(9-Fluorenylmethoxycarbonyl)-D-alanine Synonym
- (R)-N-Fmoc-alanine Synonym
- 962: PN: WO2006135786 PAGE: 69 claimed protein Synonym
- (R)-2-[[[(9H-Fluoren-9-yl)methoxy]carbonyl]amino]propionic acid Synonym
- 270: PN: US20070042401 PAGE: 36 claimed protein Synonym
- (2R)-2-([[(9H-Fluoren-9-yl)methoxy]carbonyl]amino)propanoic acid Synonym
- (2R)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)propanoic acid Synonym
- (2R)-2-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 311.34 g/mol | CAS Common Chemistry |
| 311.3370000000001 g/mol | RDKit | |
| 311.337 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H17NO4/c1-11(17(20)21)19-18(22)23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16H,10H2,1H3,(H,19,22)(H,20,21)/t11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QWXZOFZKSQXPDC-LLVKDONJSA-N | CAS Common Chemistry |
| Name | N-(9-Fluorenylmethoxycarbonyl)-D-alanine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 3.2026000000000012 | RDKit |
| 3.2026 | RDKit | |
| Molar Refractivity | 86.83460000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 311.115758024 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 311.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H17NO4.
