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245420-93-3 | L-Aspartic acid, L-lysyl-L-glutaminyl-L-alanylglycyl- (9CI)
CAS No: 245420-93-3 Catalog No: AG002OHD MDL No:
Product Description
Catalog Number:
AG002OHD
Chemical Name:
L-Aspartic acid, L-lysyl-L-glutaminyl-L-alanylglycyl- (9CI)
CAS Number:
245420-93-3
Molecular Formula:
C20H35N7O9
Molecular Weight:
517.5334
IUPAC Name:
(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]butanedioic acid
InChI:
InChI=1S/C20H35N7O9/c1-10(17(32)24-9-15(29)26-13(20(35)36)8-16(30)31)25-19(34)12(5-6-14(23)28)27-18(33)11(22)4-2-3-7-21/h10-13H,2-9,21-22H2,1H3,(H2,23,28)(H,24,32)(H,25,34)(H,26,29)(H,27,33)(H,30,31)(H,35,36)/t10-,11-,12-,13-/m0/s1
InChI Key:
PNNRJNPTFDCWNN-CYDGBPFRSA-N
SMILES:
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)CC(=O)O)C)CCC(=O)N)N
Properties
Complexity:
821
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
517.25g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
9
Isotope Atom Count:
0
Molecular Weight:
517.54g/mol
Monoisotopic Mass:
517.25g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
286A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-9
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