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(2S)-2-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-4-[[(Phenylmethoxy)Carbonyl]Amino]Butanoic Acid
CAS: 252049-08-4 | C27H26N2O6
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
252049-08-4
Molecular Formula:
C27H26N2O6
Molecular Mass:
474.51 g/mol
Names and Synonyms:
(2S)-2-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-4-[[(Phenylmethoxy)Carbonyl]Amino]Butanoic Acid
Butanoic acid, 2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-4-[[(phenylmethoxy)carbonyl]amino]-, (2S)-
(2S)-2-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-[[(phenylmethoxy)carbonyl]amino]butanoic acid
(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(((benzyloxy)carbonyl)amino)butanoic acid
Identifiers:
SMILES:
O=C(O)[C@H](CCN=C(O)OCc1ccccc1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI:
InChI=1S/C27H26N2O6/c30-25(31)24(14-15-28-26(32)34-16-18-8-2-1-3-9-18)29-27(33)35-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-24H,14-17H2,(H,28,32)(H,29,33)(H,30,31)/t24-/m0/s1
Key Properties
Melting Point
118 °C
CAS Common Chemistry
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 | 474.51 g/mol | CAS Common Chemistry |
| 474.51300000000026 g/mol | RDKit | |
| 474.17908655199994 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NCCC(NC(=O)OCC2C=3C=CC=CC3C=4C=CC=CC42)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C27H26N2O6/c30-25(31)24(14-15-28-26(32)34-16-18-8-2-1-3-9-18)29-27(33)35-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-24H,14-17H2,(H,28,32)(H,29,33)(H,30,31)/t24-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VHBSCTCUNZLWCT-DEOSSOPVSA-N | CAS Common Chemistry |
| Melting Point | 118 °C | CAS Common Chemistry |
| Name | (2S)-2-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-[[(phenylmethoxy)carbonyl]amino]butanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 120.94000000000001 Ų | RDKit |
| LogP | 4.703600000000003 | RDKit |
| Molar Refractivity | 131.93939999999998 | RDKit |
