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Molecule
4-Methyl Hydrogen N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-L-Aspartate
CAS: 145038-53-5 · C20H19NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 145038-53-5
- Molecular Formula
- C20H19NO6
- Molecular Mass
- 369.37 g/mol
Identifiers
CAS Registry Number
145038-53-5
SMILES
COC(=O)C[C@H](N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChI Key
HSOKCYGOTGVDHL-KRWDZBQOSA-N
InChI
InChI=1S/C20H19NO6/c1-26-18(22)10-17(19(23)24)21-20(25)27-11-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,16-17H,10-11H2,1H3,(H,21,25)(H,23,24)/t17-/m0/s1
Names and Synonyms
- 4-Methyl Hydrogen N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-L-Aspartate Systematic Name
- L-Aspartic acid, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, 4-methyl ester Synonym
- 4-Methyl hydrogen N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-aspartate Synonym
- N-9-Fluorenylmethoxycarbonylaspartic acid β-methyl ester Synonym
- (S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino]-4-methoxy-4-oxobutanoic acid Synonym
- (2S)-2-([[(9H-Fluoren-9-yl)methoxy]carbonyl]amino)-4-methoxy-4-oxobutanoic acid Synonym
- (2S)-2-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-methoxy-4-oxobutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 369.37 g/mol | CAS Common Chemistry |
| 369.3730000000001 g/mol | RDKit | |
| 369.373 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C20H19NO6/c1-26-18(22)10-17(19(23)24)21-20(25)27-11-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,16-17H,10-11H2,1H3,(H,21,25)(H,23,24)/t17-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HSOKCYGOTGVDHL-KRWDZBQOSA-N | CAS Common Chemistry |
| Melting Point | 122-125 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | 4-Methyl hydrogen N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-aspartate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 105.42 Ų | RDKit |
| LogP | 2.7458 | RDKit |
| Molar Refractivity | 97.79360000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 369.12123732799995 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 |
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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 = 369.37 g/mol. Edit any field — others recompute live.
