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Vh032 thiol

CAT: 0926-YID83654-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-YID83654-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2098836-54-3
Smiles
CCOC1=C (C=CC (=C1) C2C (=C (OC3=NNC (=C23) C) N) C#N) OCC4=CC=CC=C4
Molecular Formula
C23H30N4O4S2
Molecular Weight
490.6 g/mol
Controlled
No

Chemical Information

(2S,4R)-1-((R)-2-acetamido-3-mercapto-3-methylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
CAS Number2098836-54-3
PubChem CID124201834
IUPAC Name(2S,4R)-1-[(2R)-2-acetamido-3-methyl-3-sulfanylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC23H30N4O4S2
Molecular Weight490.6
XLogP1.5
Topological Polar Surface Area141
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity729
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)S)NC(=O)C)O
InChI
InChI=1S/C23H30N4O4S2/c1-13-19(33-12-25-13)16-7-5-15(6-8-16)10-24-21(30)18-9-17(29)11-27(18)22(31)20(23(3,4)32)26-14(2)28/h5-8,12,17-18,20,29,32H,9-11H2,1-4H3,(H,24,30)(H,26,28)/t17-,18+,20-/m1/s1
InChIKey
MTXNPMAFURZVJC-WSTZPKSXSA-N
Chemical Structure
2D Structure
2D structure of (2S,4R)-1-((R)-2-acetamido-3-mercapto-3-methylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
CAS: 2098836-54-3
CID: 124201834
Formula: C23H30N4O4S2
MW: 490.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight490.6
XLogP31.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass490.17084780
Monoisotopic Mass490.17084780
Topological Polar Surface Area141 Ų
Heavy Atom Count33
Formal Charge0
Complexity729
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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