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830341-64-5 | L-Aspartic acid, L-histidyl-L-glutaminyl-L-leucyl-
CAS No: 830341-64-5 Catalog No: AG004XUL MDL No:
Product Description
Catalog Number:
AG004XUL
Chemical Name:
L-Aspartic acid, L-histidyl-L-glutaminyl-L-leucyl-
CAS Number:
830341-64-5
Molecular Formula:
C21H33N7O8
Molecular Weight:
511.5288
IUPAC Name:
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
InChI:
InChI=1S/C21H33N7O8/c1-10(2)5-14(20(34)28-15(21(35)36)7-17(30)31)27-19(33)13(3-4-16(23)29)26-18(32)12(22)6-11-8-24-9-25-11/h8-10,12-15H,3-7,22H2,1-2H3,(H2,23,29)(H,24,25)(H,26,32)(H,27,33)(H,28,34)(H,30,31)(H,35,36)/t12-,13-,14-,15-/m0/s1
InChI Key:
KQUOETMSKBFJMN-AJNGGQMLSA-N
SMILES:
CC(C[C@@H](C(=O)N[C@H](C(=O)O)CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1nc[nH]c1)N)CCC(=O)N)C
Properties
Complexity:
822
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
511.239g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
8
Isotope Atom Count:
0
Molecular Weight:
511.536g/mol
Monoisotopic Mass:
511.239g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
260A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-4.7
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