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101470-16-0 | 5-Thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid, 7-[[(5R)-5-amino-5-carboxy-1-oxopentyl]amino]-8-oxo-, (2R,6R,7R)-
CAS No: 101470-16-0 Catalog No: AG0004K6 MDL No:
Product Description
Catalog Number:
AG0004K6
Chemical Name:
5-Thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid, 7-[[(5R)-5-amino-5-carboxy-1-oxopentyl]amino]-8-oxo-, (2R,6R,7R)-
CAS Number:
101470-16-0
Molecular Formula:
C13H19N3O6S
Molecular Weight:
345.3715
IUPAC Name:
7-[(5-amino-5-carboxypentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
InChI:
InChI=1S/C13H19N3O6S/c14-6(12(19)20)2-1-3-8(17)15-9-10(18)16-7(13(21)22)4-5-23-11(9)16/h6-7,9,11H,1-5,14H2,(H,15,17)(H,19,20)(H,21,22)
InChI Key:
OPGBNCABEBVNAK-UHFFFAOYSA-N
SMILES:
O=C(N[C@@H]1C(=O)N2[C@@H]1SCC[C@@H]2C(=O)O)CCC[C@H](C(=O)O)N
Properties
Complexity:
528
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
345.099g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
345.37g/mol
Monoisotopic Mass:
345.099g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
175A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
-3.5
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