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179667-63-1

179667-63-1 | L-Threonine, O-sulfo-L-tyrosyl-L-isoleucyl-O-sulfo-L-tyrosyl-

CAS No: 179667-63-1 Catalog No: AG00276D MDL No:

Product Description

Catalog Number:
AG00276D
Chemical Name:
L-Threonine, O-sulfo-L-tyrosyl-L-isoleucyl-O-sulfo-L-tyrosyl-
CAS Number:
179667-63-1
Molecular Formula:
C28H38N4O14S2
Molecular Weight:
718.7497
IUPAC Name:
(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid
InChI:
InChI=1S/C28H38N4O14S2/c1-4-15(2)23(31-25(34)21(29)13-17-5-9-19(10-6-17)45-47(39,40)41)27(36)30-22(26(35)32-24(16(3)33)28(37)38)14-18-7-11-20(12-8-18)46-48(42,43)44/h5-12,15-16,21-24,33H,4,13-14,29H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)(H,37,38)(H,39,40,41)(H,42,43,44)/t15-,16+,21-,22-,23-,24-/m0/s1
InChI Key:
GOHLMBHZKWPJQG-NZUMNYOTSA-N
SMILES:
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)Cc1ccc(cc1)OS(=O)(=O)O)NC(=O)[C@H](Cc1ccc(cc1)OS(=O)(=O)O)N)C

Properties

Complexity:
1300  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
6  
Defined Bond Stereocenter Count:
0
Exact Mass:
718.183g/mol
Formal Charge:
0
Heavy Atom Count:
48  
Hydrogen Bond Acceptor Count:
15  
Hydrogen Bond Donor Count:
8  
Isotope Atom Count:
0
Molecular Weight:
718.746g/mol
Monoisotopic Mass:
718.183g/mol
Rotatable Bond Count:
18  
Topological Polar Surface Area:
315A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.5  

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