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(2R,3R)-2-acetamido-3-methyl-N-[5-(3-methylphenyl)-1,3,,4-thiadiazol-

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摘 要: (2R,3R)-2-acetamido-3-methyl-N-[5-(3-methylphenyl)-1,3,,4-thiadiazol-2-yl]pentanamide,Canonical SMILES: CCC(C)C(C(=O)NC1=NN=C(S1)C2=CC(=CC=C2)C)NC(=O)C,Isomeric SMILES: CC[C@@H](C)[C@H](C(=O)NC1=NN=C(S1)C2=CC(=CC=C2)C)NC(=O)C,InChI: InChI=1/C17H22N4
[Synonyms]

[Structure]
 (2R,3R)-2-acetamido-3-methyl-N-[5-(3-methylphenyl)-1,3,,4-thiadiazol-

[ Properties Computed from Structure]
Molecular Weight346.44718 [g/mol]
Molecular FormulaC17H22N4O2S
XLogP3.8
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count6
Tautomer Count6
Exact Mass346.146347
MonoIsotopic Mass346.146347
Topological Polar Surface Area84
Heavy Atom Count24
Formal Charge0
Complexity448
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2R,3R)-2-acetamido-3-methyl-N-[5-(3-methylphenyl)-1,3,
4-thiadiazol-2-yl]pentanamide
Canonical SMILES: CCC(C)C(C(=O)NC1=NN=C(S1)C2=CC(=CC=C2)C)NC(=O)C
Isomeric SMILES: CC[C@@H](C)[C@H](C(=O)NC1=NN=C(S1)C2=CC(=CC=C2)C)NC(=O)C
InChI: InChI=1/C17H22N4O2S/c1-5-11(3)14(18-12(4)22)15(23)19-17-21-20-16(24-17)
13-8-6-7-10(2)9-13/h6-9,11,14H,5H2,1-4H3,(H,18,22)(H,19,21,23)/t11-,
14-/m1/s1/f/h18-19H

 
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