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Molecule
(Αr)-Α-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-1-Naphthalenepropanoic Acid
CAS: 138774-93-3 · C28H23NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 138774-93-3
- Molecular Formula
- C28H23NO4
- Molecular Mass
- 437.50 g/mol
Identifiers
CAS Registry Number
138774-93-3
SMILES
O=C(O)[C@@H](Cc1cccc2ccccc12)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI Key
ORWNVJDLEMVDLV-AREMUKBSSA-N
InChI
InChI=1S/C28H23NO4/c30-27(31)26(16-19-10-7-9-18-8-1-2-11-20(18)19)29-28(32)33-17-25-23-14-5-3-12-21(23)22-13-4-6-15-24(22)25/h1-15,25-26H,16-17H2,(H,29,32)(H,30,31)/t26-/m1/s1
Names and Synonyms
- (Αr)-Α-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-1-Naphthalenepropanoic Acid Systematic Name
- 1-Naphthalenepropanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (αR)- Synonym
- 1-Naphthalenepropanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (R)- Synonym
- (αR)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-1-naphthalenepropanoic acid Synonym
- (r)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-1-yl-propionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 437.50 g/mol | CAS Common Chemistry |
| 437.49500000000023 g/mol | RDKit | |
| 437.495 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC4=CC=CC=5C=CC=CC54 | CAS Common Chemistry |
| InChI | InChI=1S/C28H23NO4/c30-27(31)26(16-19-10-7-9-18-8-1-2-11-20(18)19)29-28(32)33-17-25-23-14-5-3-12-21(23)22-13-4-6-15-24(22)25/h1-15,25-26H,16-17H2,(H,29,32)(H,30,31)/t26-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ORWNVJDLEMVDLV-AREMUKBSSA-N | CAS Common Chemistry |
| Name | (αR)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-1-naphthalenepropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 5.578600000000005 | RDKit |
| 5.5786 | RDKit | |
| Molar Refractivity | 128.8126 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 437.162708216 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 437.50 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C28H23NO4.
