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Molecule
(Αs)-Α-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-2-Pyridinepropanoic Acid
CAS: 185379-40-2 · C23H20N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 185379-40-2
- Molecular Formula
- C23H20N2O4
- Molecular Mass
- 388.42 g/mol
Identifiers
CAS Registry Number
185379-40-2
SMILES
O=C(O)[C@H](Cc1ccccn1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI Key
DXIVJCDZOMUITR-NRFANRHFSA-N
InChI
InChI=1S/C23H20N2O4/c26-22(27)21(13-15-7-5-6-12-24-15)25-23(28)29-14-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-12,20-21H,13-14H2,(H,25,28)(H,26,27)/t21-/m0/s1
Names and Synonyms
- (Αs)-Α-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-2-Pyridinepropanoic Acid Systematic Name
- 2-Pyridinepropanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (αS)- Synonym
- 2-Pyridinepropanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (S)- Synonym
- (αS)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-2-pyridinepropanoic acid Synonym
- (2S)-2-([[(9H-Fluoren-9-yl)methoxy]carbonyl]amino)-3-(pyridin-2-yl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 388.42 g/mol | CAS Common Chemistry |
| 388.4230000000001 g/mol | RDKit | |
| 388.423 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)OCC1C=2C=CC=CC2C=3C=CC=CC31)CC4=NC=CC=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C23H20N2O4/c26-22(27)21(13-15-7-5-6-12-24-15)25-23(28)29-14-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-12,20-21H,13-14H2,(H,25,28)(H,26,27)/t21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DXIVJCDZOMUITR-NRFANRHFSA-N | CAS Common Chemistry |
| Name | (αS)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-2-pyridinepropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 92.01 Ų | RDKit |
| 91.48 Ų | chempirical lib | |
| LogP | 3.820400000000003 | RDKit |
| 3.8204 | RDKit | |
| Molar Refractivity | 109.10160000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1739 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 388.14230712 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
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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 = 388.42 g/mol. Edit any field — others recompute live.
