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181623-34-7 | L-Phenylalaninamide, L-prolyl-N-(3-hydroxy-3,3-diphosphonopropyl)- (9CI)
CAS No: 181623-34-7 Catalog No: AG0022Z7 MDL No:
Product Description
Catalog Number:
AG0022Z7
Chemical Name:
L-Phenylalaninamide, L-prolyl-N-(3-hydroxy-3,3-diphosphonopropyl)- (9CI)
CAS Number:
181623-34-7
Molecular Formula:
C17H27N3O9P2
Molecular Weight:
479.3585
IUPAC Name:
[1-hydroxy-3-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-1-phosphonopropyl]phosphonic acid
InChI:
InChI=1S/C17H27N3O9P2/c21-15(19-10-8-17(23,30(24,25)26)31(27,28)29)14(11-12-5-2-1-3-6-12)20-16(22)13-7-4-9-18-13/h1-3,5-6,13-14,18,23H,4,7-11H2,(H,19,21)(H,20,22)(H2,24,25,26)(H2,27,28,29)/t13-,14-/m0/s1
InChI Key:
JOHOAYPUXSBREZ-KBPBESRZSA-N
SMILES:
O=C([C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)NCCC(P(=O)(O)O)(P(=O)(O)O)O
Properties
Complexity:
710
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
479.122g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
8
Isotope Atom Count:
0
Molecular Weight:
479.363g/mol
Monoisotopic Mass:
479.122g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
206A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-6.2
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