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1947348-42-6,MFCD30729653
Catalog No.:AA01ENH3
1947348-42-6 | N-(Benzenesulfonyl)-L-prolyl-L-O-(1-pyrrolidinylcarbonyl)tyrosinesodiumsalt
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Technical Information
Catalog Number:
AA01ENH3
Chemical Name:
N-(Benzenesulfonyl)-L-prolyl-L-O-(1-pyrrolidinylcarbonyl)tyrosinesodiumsalt
CAS Number:
1947348-42-6
Molecular Formula:
C25H28N3NaO7S
Molecular Weight:
537.5605
MDL Number:
MFCD30729653
IUPAC Name:
sodium;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoate
InChI:
InChI=1S/C25H29N3O7S.Na/c29-23(22-9-6-16-28(22)36(33,34)20-7-2-1-3-8-20)26-21(24(30)31)17-18-10-12-19(13-11-18)35-25(32)27-14-4-5-15-27;/h1-3,7-8,10-13,21-22H,4-6,9,14-17H2,(H,26,29)(H,30,31);/q;+1/p-1/t21-,22-;/m0./s1
InChI Key:
PNMINTLPFWMZKM-VROPFNGYSA-M
SMILES:
[Na]OC(=O)[C@H](Cc1ccc(cc1)OC(=O)N1CCCC1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
Properties
Computed Properties
 
Complexity:
893  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
2  
Defined Bond Stereocenter Count:
0
Exact Mass:
537.155g/mol
Formal Charge:
0
Heavy Atom Count:
37  
Hydrogen Bond Acceptor Count:
8  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
537.563g/mol
Monoisotopic Mass:
537.155g/mol
Rotatable Bond Count:
9  
Topological Polar Surface Area:
145A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0

Synonyms
 
1947348-42-6 
AKOS032949736 
N-(Benzenesulfonyl)-L-prolyl-L-O-(1-pyrrolidinylcarbonyl)tyrosinesodiumsalt 
N-(Benzenesulfonyl)-L-prolyl-L-O-(1-pyrrolidinylcarbonyl)tyrosine sodium salt 
PNMINTLPFWMZKM-VROPFNGYSA-M 
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