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88133-02-2 | D-Threonine, N-[3,5-dibromo-N-[(phenylmethoxy)carbonyl]-L-tyrosyl]-
CAS No: 88133-02-2 Catalog No: AG004FCJ MDL No:
Product Description
Catalog Number:
AG004FCJ
Chemical Name:
D-Threonine, N-[3,5-dibromo-N-[(phenylmethoxy)carbonyl]-L-tyrosyl]-
CAS Number:
88133-02-2
Molecular Formula:
C21H22Br2N2O7
Molecular Weight:
574.2166
IUPAC Name:
(2R,3S)-2-[[(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-hydroxybutanoic acid
InChI:
InChI=1S/C21H22Br2N2O7/c1-11(26)17(20(29)30)25-19(28)16(9-13-7-14(22)18(27)15(23)8-13)24-21(31)32-10-12-5-3-2-4-6-12/h2-8,11,16-17,26-27H,9-10H2,1H3,(H,24,31)(H,25,28)(H,29,30)/t11-,16-,17+/m0/s1
InChI Key:
MOADBUZEINVTMF-MZPVMMEZSA-N
SMILES:
O=C(N[C@H](C(=O)N[C@@H](C(=O)O)[C@@H](O)C)Cc1cc(Br)c(c(c1)Br)O)OCc1ccccc1
Properties
Complexity:
636
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
573.977g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
574.222g/mol
Monoisotopic Mass:
571.979g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
145A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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