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81788-49-0 | L-Methionine,N-[N-[N-[N-(O-sulfo-L-tyrosyl)glycyl]glycyl]-L-phenylalanyl]- (9CI)
CAS No: 81788-49-0 Catalog No: AG0050MH MDL No:
Product Description
Catalog Number:
AG0050MH
Chemical Name:
L-Methionine,N-[N-[N-[N-(O-sulfo-L-tyrosyl)glycyl]glycyl]-L-phenylalanyl]- (9CI)
CAS Number:
81788-49-0
Molecular Formula:
C27H35N5O10S2
Molecular Weight:
653.7243
IUPAC Name:
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
InChI:
InChI=1S/C27H35N5O10S2/c1-43-12-11-21(27(37)38)32-26(36)22(14-17-5-3-2-4-6-17)31-24(34)16-29-23(33)15-30-25(35)20(28)13-18-7-9-19(10-8-18)42-44(39,40)41/h2-10,20-22H,11-16,28H2,1H3,(H,29,33)(H,30,35)(H,31,34)(H,32,36)(H,37,38)(H,39,40,41)/t20-,21-,22-/m0/s1
InChI Key:
RKNIEXRSVGCDHY-FKBYEOEOSA-N
SMILES:
CSCC[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)OS(=O)(=O)O)N
Properties
Complexity:
1070
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
653.183g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
653.722g/mol
Monoisotopic Mass:
653.183g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
277A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.1
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