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Molecule
(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
Identifiers
CAS Registry Number
252049-08-4
SMILES
O=C(O)[C@H](CCN=C(O)OCc1ccccc1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI Key
VHBSCTCUNZLWCT-DEOSSOPVSA-N
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
Names and Synonyms
- (2S)-2-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-4-[[(Phenylmethoxy)Carbonyl]Amino]Butanoic Acid Systematic Name
- Butanoic acid, 2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-4-[[(phenylmethoxy)carbonyl]amino]-, (2S)- Synonym
- (2S)-2-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-[[(phenylmethoxy)carbonyl]amino]butanoic acid Synonym
- (S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(((benzyloxy)carbonyl)amino)butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 474.51 g/mol | CAS Common Chemistry |
| 474.51300000000026 g/mol | RDKit | |
| 474.513 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 |
| 120.94 Ų | RDKit | |
| LogP | 4.703600000000003 | RDKit |
| 4.7036 | RDKit | |
| Molar Refractivity | 131.93939999999998 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 474.17908655199994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 474.51 g/mol. Edit any field — others recompute live.
