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Molecule
(3R,4S)-3-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-4-Methylhexanoic Acid
CAS: 193954-27-7 · C22H25NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 193954-27-7
- Molecular Formula
- C22H25NO4
- Molecular Mass
- 367.45 g/mol
Identifiers
CAS Registry Number
193954-27-7
SMILES
CC[C@H](C)[C@@H](CC(=O)O)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI Key
VHZUUIWBAYOCDD-VBKZILBWSA-N
InChI
InChI=1S/C22H25NO4/c1-3-14(2)20(12-21(24)25)23-22(26)27-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,14,19-20H,3,12-13H2,1-2H3,(H,23,26)(H,24,25)/t14-,20+/m0/s1
Names and Synonyms
- (3R,4S)-3-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-4-Methylhexanoic Acid Systematic Name
- Hexanoic acid, 3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-4-methyl-, (3R,4S)- Synonym
- Hexanoic acid, 3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-4-methyl-, [R-(R*,S*)]- Synonym
- (3R,4S)-3-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-methylhexanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 367.45 g/mol | CAS Common Chemistry |
| 367.4450000000001 g/mol | RDKit | |
| 367.445 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(CC(=O)O)C(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C22H25NO4/c1-3-14(2)20(12-21(24)25)23-22(26)27-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,14,19-20H,3,12-13H2,1-2H3,(H,23,26)(H,24,25)/t14-,20+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VHZUUIWBAYOCDD-VBKZILBWSA-N | CAS Common Chemistry |
| Melting Point | 98-100 °C @ Solvent: Hexane, Ethyl acetate | CAS Common Chemistry |
| Name | (3R,4S)-3-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-methylhexanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 4.618900000000004 | RDKit |
| 4.6189 | RDKit | |
| Molar Refractivity | 105.23260000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 367.17835828 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
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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 = 367.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H25NO4.
