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102418-74-6 | Benzoic acid, 4-[[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]-, sodium salt (1:1)
CAS No: 102418-74-6 Catalog No: AG0007EA MDL No:
Product Description
Catalog Number:
AG0007EA
Chemical Name:
Benzoic acid, 4-[[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]-, sodium salt (1:1)
CAS Number:
102418-74-6
Molecular Formula:
C17H20N3NaO4S
Molecular Weight:
385.4132
IUPAC Name:
sodium;4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate
InChI:
InChI=1S/C17H21N3O4S.Na/c21-14(18-11-7-5-10(6-8-11)16(22)23)4-2-1-3-13-15-12(9-25-13)19-17(24)20-15;/h5-8,12-13,15H,1-4,9H2,(H,18,21)(H,22,23)(H2,19,20,24);/q;+1/p-1/t12-,13-,15-;/m0./s1
InChI Key:
AMXZKFYBAOWERX-HZPCBCDKSA-M
SMILES:
O=C(Nc1ccc(cc1)C(=O)[O-])CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2.[Na+]
Properties
Complexity:
528
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
385.107g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
385.414g/mol
Monoisotopic Mass:
385.107g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
136A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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