1-(Ethoxycarbonyl)-2-[(ethoxycarbonyl)thio]-N,N-dimethyl-L-histidine Methyl Ester - CAS 162138-72-9
Catalog: |
BB066020 |
Product Name: |
1-(Ethoxycarbonyl)-2-[(ethoxycarbonyl)thio]-N,N-dimethyl-L-histidine Methyl Ester |
CAS: |
162138-72-9 |
Synonyms: |
ethyl 4-[(2S)-2-(dimethylamino)-3-methoxy-3-oxopropyl]-2-ethoxycarbonylsulfanylimidazole-1-carboxylate; 1-(ethoxycarbonyl)-2-[(ethoxycarbonyl)thio]-n,n-dimethyl-l-histidine methyl ester; Ethyl (S)-4-(2-(dimethylamino)-3-methoxy-3-oxopropyl)-2-((ethoxycarbonyl)thio)-1H-imidazole-1-carboxylate |
IUPAC Name: | ethyl 4-[(2S)-2-(dimethylamino)-3-methoxy-3-oxopropyl]-2-ethoxycarbonylsulfanylimidazole-1-carboxylate |
Molecular Weight: | 373.42 |
Molecular Formula: | C15H23N3O6S |
Canonical SMILES: | CCOC(=O)N1C=C(N=C1SC(=O)OCC)CC(C(=O)OC)N(C)C |
InChI: | InChI=1S/C15H23N3O6S/c1-6-23-14(20)18-9-10(8-11(17(3)4)12(19)22-5)16-13(18)25-15(21)24-7-2/h9,11H,6-8H2,1-5H3/t11-/m0/s1 |
InChI Key: | UBOPOYZHEHKAKR-NSHDSACASA-N |
Solubility: | Methanol, Tetrahydrofuran |
Appearance: | Brown Solid |
Complexity: | 476 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 1 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 373.13075664 |
Formal Charge: | 0 |
Heavy Atom Count: | 25 |
Hydrogen Bond Acceptor Count: | 9 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 373.13075664 |
Rotatable Bond Count: | 11 |
Topological Polar Surface Area: | 125Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.4 |
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