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160390-90-9 | Glycine, N-[5-(hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)-1-oxopentyl]-, [3aS-(3aα,4β,6aα)]- (9CI)
CAS No: 160390-90-9 Catalog No: AG001RVR MDL No:
Product Description
Catalog Number:
AG001RVR
Chemical Name:
Glycine, N-[5-(hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)-1-oxopentyl]-, [3aS-(3aα,4β,6aα)]- (9CI)
CAS Number:
160390-90-9
Molecular Formula:
C12H19N3O4S
Molecular Weight:
301.3620
IUPAC Name:
2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetic acid
InChI:
InChI=1S/C12H19N3O4S/c16-9(13-5-10(17)18)4-2-1-3-8-11-7(6-20-8)14-12(19)15-11/h7-8,11H,1-6H2,(H,13,16)(H,17,18)(H2,14,15,19)/t7-,8-,11-/m0/s1
InChI Key:
CCNCEKNYUXATHY-LAEOZQHASA-N
SMILES:
O=C(NCC(=O)O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
Properties
Complexity:
404
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
301.11g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
301.361g/mol
Monoisotopic Mass:
301.11g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
133A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
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