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Molecule
Ubenimex
CAS: 58970-76-6 · C16H24N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 58970-76-6
- Molecular Formula
- C16H24N2O4
- Molecular Mass
- 308.38 g/mol
Identifiers
CAS Registry Number
58970-76-6
SMILES
CC(C)C[C@H](N=C(O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
InChI Key
VGGGPCQERPFHOB-RDBSUJKOSA-N
InChI
InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
Names and Synonyms
- Ubenimex Common Name
- L-Leucine, N-[(2S,3R)-3-amino-2-hydroxy-1-oxo-4-phenylbutyl]- Synonym
- L-Leucine, N-(3-amino-2-hydroxy-1-oxo-4-phenylbutyl)-, [S-(R*,S*)]- Synonym
- N-[(2S,3R)-3-Amino-2-hydroxy-1-oxo-4-phenylbutyl]-L-leucine Synonym
- Bestatin Synonym
- NK 421 Synonym
- Ubenimex Synonym
- (-)-Bestatin Synonym
- NSC 265489 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.38 g/mol | CAS Common Chemistry |
| 308.37800000000004 g/mol | RDKit | |
| 308.378 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ubenimex | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(NC(=O)C(O)C(N)CC=1C=CC=CC1)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VGGGPCQERPFHOB-RDBSUJKOSA-N | CAS Common Chemistry |
| Melting Point | 234.5 °C | CAS Common Chemistry |
| Name | Bestatin | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 116.14 Ų | RDKit |
| LogP | 1.3730999999999995 | RDKit |
| 1.3731 | RDKit | |
| Molar Refractivity | 85.07080000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 308.17360724799994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
20
0 ppm
| 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.
External Resources
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MW = 308.38 g/mol. Edit any field — others recompute live.
