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126642-86-2 | L-Phenylalaninamide, L-isoleucyl-N-[5-amino-1-(chloroacetyl)pentyl]-, (S)- (9CI)
CAS No: 126642-86-2 Catalog No: AG000T2H MDL No:
Product Description
Catalog Number:
AG000T2H
Chemical Name:
L-Phenylalaninamide, L-isoleucyl-N-[5-amino-1-(chloroacetyl)pentyl]-, (S)- (9CI)
CAS Number:
126642-86-2
Molecular Formula:
C22H35ClN4O3
Molecular Weight:
438.9913
IUPAC Name:
acetyl chloride;(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
InChI:
InChI=1S/C21H34N4O4.C2H3ClO/c1-3-14(2)18(23)20(27)25-17(13-15-9-5-4-6-10-15)19(26)24-16(21(28)29)11-7-8-12-22;1-2(3)4/h4-6,9-10,14,16-18H,3,7-8,11-13,22-23H2,1-2H3,(H,24,26)(H,25,27)(H,28,29);1H3/t14-,16-,17-,18-;/m0./s1
InChI Key:
YYUZYETZULDHJE-ZXIWBMTBSA-N
SMILES:
NCCCCC(C(=O)CCl)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)N)Cc1ccccc1
Properties
Complexity:
556
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
484.245g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
485.022g/mol
Monoisotopic Mass:
484.245g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
165A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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