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Molecule
(Βs)-4-(1,1-Dimethylethoxy)-Β-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]Benzenebutanoic Acid
CAS: 219967-69-8 · C29H31NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 219967-69-8
- Molecular Formula
- C29H31NO5
- Molecular Mass
- 473.57 g/mol
Identifiers
CAS Registry Number
219967-69-8
SMILES
CC(C)(C)Oc1ccc(C[C@@H](CC(=O)O)N=C(O)OCC2c3ccccc3-c3ccccc32)cc1
InChI Key
PAFSELQEYJTCCG-FQEVSTJZSA-N
InChI
InChI=1S/C29H31NO5/c1-29(2,3)35-21-14-12-19(13-15-21)16-20(17-27(31)32)30-28(33)34-18-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,20,26H,16-18H2,1-3H3,(H,30,33)(H,31,32)/t20-/m0/s1
Names and Synonyms
- (Βs)-4-(1,1-Dimethylethoxy)-Β-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]Benzenebutanoic Acid Systematic Name
- Benzenebutanoic acid, 4-(1,1-dimethylethoxy)-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (βS)- Synonym
- (βS)-4-(1,1-Dimethylethoxy)-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid Synonym
- (3S)-3-(9H-Fluoren-9-ylmethoxycarbonylamino)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 473.57 g/mol | CAS Common Chemistry |
| 473.5690000000002 g/mol | RDKit | |
| 473.569 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(CC(=O)O)CC4=CC=C(OC(C)(C)C)C=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C29H31NO5/c1-29(2,3)35-21-14-12-19(13-15-21)16-20(17-27(31)32)30-28(33)34-18-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,20,26H,16-18H2,1-3H3,(H,30,33)(H,31,32)/t20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PAFSELQEYJTCCG-FQEVSTJZSA-N | CAS Common Chemistry |
| Melting Point | 105-110 °C | CAS Common Chemistry |
| Name | (βS)-4-(1,1-Dimethylethoxy)-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 88.35000000000001 Ų | RDKit |
| 88.35 Ų | RDKit | |
| LogP | 5.992800000000005 | RDKit |
| 5.9928 | RDKit | |
| Molar Refractivity | 136.3045999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3103 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 473.220223092 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
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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 = 473.57 g/mol. Edit any field — others recompute live.
