AC1L97SM

methyl (2S)-3-(3-bromo-4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

Also Known As: NCI60_034779|Methyl N-(tert-butoxycarbonyl)-L-tyrosyl-3-bromo-L-tyrosinate|L-Tyrosine, 3-bromo-N-[N-[(1,1-dimethylethoxy)carbonyl]-L-tyrosyl]-, methyl ester|methyl (2S)-3-(3-bromo-4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate|methyl(2s)-3-(3-bromo-4-hydroxy-phenyl)-2-[[(2s)-2-(tert-butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoate

Molecular Formula	C24H29BrN2O7
Molecular Weight	536.1158 g/mol
LogP	3.5
Topological Polar Surface Area	134.0 Ų
Hydrogen Bond Donors	4
Hydrogen Bond Acceptors	7
Rotatable Bonds	11
Exact Mass	536.1158
Monoisotopic Mass	536.1158
Heavy Atoms	34
Complexity	691.0

Chemical Identifiers

CAS Number	98778-72-4
SMILES	CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC(=C(C=C2)O)Br)C(=O)OC
InChIKey	LLPRWYROJYMXJJ-OALUTQOASA-N