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Molecule
L-Leucine, N-[(2S,3R)-3-Amino-2-Hydroxy-1-Oxo-4-Phenylbutyl]-, Hydrochloride (1:1)
CAS: 65391-42-6 · C16H25ClN2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 65391-42-6
- Molecular Formula
- C16H25ClN2O4
- Molecular Mass
- 344.84 g/mol
Identifiers
CAS Registry Number
65391-42-6
SMILES
CC(C)C[C@H](N=C(O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O.Cl
InChI Key
XGDFITZJGKUSDK-UDYGKFQRSA-N
InChI
InChI=1S/C16H24N2O4.ClH/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);1H/t12-,13+,14+;/m1./s1
Names and Synonyms
- L-Leucine, N-[(2S,3R)-3-Amino-2-Hydroxy-1-Oxo-4-Phenylbutyl]-, Hydrochloride (1:1) Synonym
- L-Leucine, N-[(2S,3R)-3-amino-2-hydroxy-1-oxo-4-phenylbutyl]-, hydrochloride (1:1) Synonym
- L-Leucine, N-(3-amino-2-hydroxy-1-oxo-4-phenylbutyl)-, monohydrochloride, [S-(R*,S*)]- Synonym
- L-Leucine, N-[(2S,3R)-3-amino-2-hydroxy-1-oxo-4-phenylbutyl]-, monohydrochloride Synonym
- Bestatin hydrochloride Synonym
- (-)-Bestatin hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.84 g/mol | CAS Common Chemistry |
| 344.839 g/mol | RDKit | |
| 344.836 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C(NC(=O)C(O)C(N)CC=1C=CC=CC1)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H24N2O4.ClH/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);1H/t12-,13+,14+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XGDFITZJGKUSDK-UDYGKFQRSA-N | CAS Common Chemistry |
| Melting Point | 210-214 °C @ Solvent: Ethyl acetate, Hexane | CAS Common Chemistry |
| Name | L-Leucine, N-[(2S,3R)-3-amino-2-hydroxy-1-oxo-4-phenylbutyl]-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 23 | 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 | 1.7948999999999993 | RDKit |
| 1.7949 | RDKit | |
| Molar Refractivity | 92.31880000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 344.15028495999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 344.84 g/mol. Edit any field — others recompute live.
