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80457-09-6 | N(alpha)-(4-Toluenesulfonyl)-3-amidinophenylalanylpiperidine
CAS No: 80457-09-6 Catalog No: AG005A3Q MDL No:
Product Description
Catalog Number:
AG005A3Q
Chemical Name:
N(alpha)-(4-Toluenesulfonyl)-3-amidinophenylalanylpiperidine
CAS Number:
80457-09-6
Molecular Formula:
C22H28N4O3S
Molecular Weight:
428.5477
IUPAC Name:
3-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide
InChI:
InChI=1S/C22H28N4O3S/c1-16-8-10-19(11-9-16)30(28,29)25-20(22(27)26-12-3-2-4-13-26)15-17-6-5-7-18(14-17)21(23)24/h5-11,14,20,25H,2-4,12-13,15H2,1H3,(H3,23,24)/t20-/m0/s1
InChI Key:
RNNMXTSTLVYYQG-FQEVSTJZSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)N1CCCCC1)Cc1cccc(c1)C(=N)N
Properties
Complexity:
692
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
428.188g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
428.551g/mol
Monoisotopic Mass:
428.188g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
Literature
| Title | Journal |
|---|---|
| The crystal structures of 3-TAPAP in complexes with the urokinase-type plasminogen activator and picrate. | Bioorganic & medicinal chemistry letters 20060101 |
| On the modeling of snake venom serine proteinase interactions with benzamidine-based thrombin inhibitors. | Protein science : a publication of the Protein Society 20040901 |
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