(R)-a-[(Acetylthio)methyl]benzenepropanoic Acid - CAS 116111-79-6
Catalog: |
BB075402 |
Product Name: |
(R)-a-[(Acetylthio)methyl]benzenepropanoic Acid |
CAS: |
116111-79-6 |
Synonyms: |
(αR)-α-[(Acetylthio)methyl]benzenepropanoic Acid |
IUPAC Name: | (2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoic acid |
Description: | (R)-a-[(Acetylthio)methyl]benzenepropanoic Acid is an intermediate in the synthesis of Retorphan (R278500), a powerful and selective inhibitors of neprilysin and are being developed as therapeutic agents. Retorphan behave as the prodrug of the enantiomers of Thiorphan (T369500). |
Molecular Weight: | 238.3 |
Molecular Formula: | C12H14O3S |
Canonical SMILES: | CC(=O)SCC(CC1=CC=CC=C1)C(=O)O |
InChI: | InChI=1S/C12H14O3S/c1-9(13)16-8-11(12(14)15)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,15)/t11-/m0/s1 |
InChI Key: | BCAAXVOKLXDSPD-NSHDSACASA-N |
Solubility: | Chloroform, DCM, Ethyl Acetate, Methanol |
Appearance: | Colourless Viscous Oil |
References: | Monteil, T., et al. Synth. Commun., 31, 211 (2001). |
Complexity: | 247 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 1 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 238.06636548 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 238.06636548 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 79.7Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.1 |
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