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(3S)-3-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-6-Oxo-6-[(Triphenylmethyl)Amino]Hexanoic Acid
CAS: 401915-55-7 | C40H36N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
401915-55-7
Molecular Formula:
C40H36N2O5
Molecular Mass:
624.74 g/mol
Names and Synonyms:
(3S)-3-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-6-Oxo-6-[(Triphenylmethyl)Amino]Hexanoic Acid
(3S)-3-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-6-oxo-6-[(triphenylmethyl)amino]hexanoic acid
Hexanoic acid, 3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-6-oxo-6-[(triphenylmethyl)amino]-, (3S)-
Identifiers:
SMILES:
O=C(O)C[C@H](CCC(O)=NC(c1ccccc1)(c1ccccc1)c1ccccc1)N=C(O)OCC1c2ccccc2-c2ccccc21
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 624.74 g/mol | CAS Common Chemistry |
| 624.7370000000002 g/mol | RDKit | |
| 624.262422252 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 |
| LogP | 8.301600000000006 | RDKit |
| Molar Refractivity | 184.28339999999952 | RDKit |
