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Molecule
(3S)-3-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-6-Oxo-6-[(Triphenylmethyl)Amino]Hexanoic Acid
CAS: 401915-55-7 · C40H36N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 401915-55-7
- Molecular Formula
- C40H36N2O5
- Molecular Mass
- 624.74 g/mol
Identifiers
CAS Registry Number
401915-55-7
SMILES
O=C(O)C[C@H](CCC(O)=NC(c1ccccc1)(c1ccccc1)c1ccccc1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI Key
YWEDBQXENWAMAS-HKBQPEDESA-N
InChI
InChI=1S/C40H36N2O5/c43-37(42-40(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30)25-24-31(26-38(44)45)41-39(46)47-27-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36/h1-23,31,36H,24-27H2,(H,41,46)(H,42,43)(H,44,45)/t31-/m0/s1
Names and Synonyms
- (3S)-3-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-6-Oxo-6-[(Triphenylmethyl)Amino]Hexanoic Acid Synonym
- (3S)-3-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-6-oxo-6-[(triphenylmethyl)amino]hexanoic acid Synonym
- Hexanoic acid, 3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-6-oxo-6-[(triphenylmethyl)amino]-, (3S)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 624.74 g/mol | CAS Common Chemistry |
| 624.7370000000002 g/mol | RDKit | |
| 624.737 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(CC(=O)O)CCC(=O)NC(C=4C=CC=CC4)(C=5C=CC=CC5)C=6C=CC=CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C40H36N2O5/c43-37(42-40(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30)25-24-31(26-38(44)45)41-39(46)47-27-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36/h1-23,31,36H,24-27H2,(H,41,46)(H,42,43)(H,44,45)/t31-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YWEDBQXENWAMAS-HKBQPEDESA-N | CAS Common Chemistry |
| Name | (3S)-3-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-6-oxo-6-[(triphenylmethyl)amino]hexanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 47 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 111.71000000000001 Ų | RDKit |
| 111.71 Ų | RDKit | |
| LogP | 8.301600000000006 | RDKit |
| 8.3016 | RDKit | |
| Molar Refractivity | 184.28339999999952 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.175 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 624.262422252 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 624.74 g/mol. Edit any field — others recompute live.
