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62062-43-5

62062-43-5 | (S);-2-((tert-Butoxycarbonyl);amino);-6-(5-((3aS,4S,6aR);-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl);pentanamido);hexanoic acid

CAS No: 62062-43-5 Catalog No: AG003TCM MDL No:MFCD00133628

Product Description

Catalog Number:
AG003TCM
Chemical Name:
(S);-2-((tert-Butoxycarbonyl);amino);-6-(5-((3aS,4S,6aR);-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl);pentanamido);hexanoic acid
CAS Number:
62062-43-5
Molecular Formula:
C21H36N4O6S
Molecular Weight:
472.5987
MDL Number:
MFCD00133628
IUPAC Name:
(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
InChI:
InChI=1S/C21H36N4O6S/c1-21(2,3)31-20(30)24-13(18(27)28)8-6-7-11-22-16(26)10-5-4-9-15-17-14(12-32-15)23-19(29)25-17/h13-15,17H,4-12H2,1-3H3,(H,22,26)(H,24,30)(H,27,28)(H2,23,25,29)/t13-,14-,15-,17-/m0/s1
InChI Key:
XTQNFOCBPUXJCS-JKQORVJESA-N
SMILES:
O=C(CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)NCCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C

Properties

Complexity:
684  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
4  
Defined Bond Stereocenter Count:
0
Exact Mass:
472.236g/mol
Formal Charge:
0
Heavy Atom Count:
32  
Hydrogen Bond Acceptor Count:
7  
Hydrogen Bond Donor Count:
5  
Isotope Atom Count:
0
Molecular Weight:
472.601g/mol
Monoisotopic Mass:
472.236g/mol
Rotatable Bond Count:
14  
Topological Polar Surface Area:
171A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5  

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