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878028-80-9 | L-Tyrosine, 1,1'-(1,7-dioxo-1,7-heptanediyl)bis[L-tyrosyl-
CAS No: 878028-80-9 Catalog No: AG004F7O MDL No:
Product Description
Catalog Number:
AG004F7O
Chemical Name:
L-Tyrosine, 1,1'-(1,7-dioxo-1,7-heptanediyl)bis[L-tyrosyl-
CAS Number:
878028-80-9
Molecular Formula:
C43H52N4O12
Molecular Weight:
816.8926
IUPAC Name:
(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-[1-[7-[1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-carboxyethyl]-4-hydroxycyclohexa-2,4-dien-1-yl]-7-oxoheptanoyl]-4-hydroxycyclohexa-2,4-dien-1-yl]propanoic acid
InChI:
InChI=1S/C43H52N4O12/c44-32(22-26-6-10-28(48)11-7-26)38(54)46-34(40(56)57)24-42(18-14-30(50)15-19-42)36(52)4-2-1-3-5-37(53)43(20-16-31(51)17-21-43)25-35(41(58)59)47-39(55)33(45)23-27-8-12-29(49)13-9-27/h6-18,20,32-35,48-51H,1-5,19,21-25,44-45H2,(H,46,54)(H,47,55)(H,56,57)(H,58,59)/t32-,33-,34-,35-,42?,43?/m0/s1
InChI Key:
SQMSPVWCSRZUHH-LSBYNCPJSA-N
SMILES:
OC(=O)[C@H](CC1(CC=C(C=C1)O)C(=O)CCCCCC(=O)C1(CC=C(C=C1)O)C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)O)N)NC(=O)[C@H](Cc1ccc(cc1)O)N
Properties
Complexity:
1530
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
816.358g/mol
Formal Charge:
0
Heavy Atom Count:
59
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
10
Isotope Atom Count:
0
Molecular Weight:
816.905g/mol
Monoisotopic Mass:
816.358g/mol
Rotatable Bond Count:
22
Topological Polar Surface Area:
300A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.1
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