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73680-50-9 | L-Alanine,N-[4-[(phenylmethoxy)carbonyl]-L-phenylalanyl]-, 1,2-dibromoethyl ester (9CI)
CAS No: 73680-50-9 Catalog No: AG005BZ8 MDL No:
Product Description
Catalog Number:
AG005BZ8
Chemical Name:
L-Alanine,N-[4-[(phenylmethoxy)carbonyl]-L-phenylalanyl]-, 1,2-dibromoethyl ester (9CI)
CAS Number:
73680-50-9
Molecular Formula:
C22H24Br2N2O5
Molecular Weight:
556.2444
IUPAC Name:
benzyl 4-[(2S)-2-amino-3-[[(2S)-1-(1,2-dibromoethoxy)-1-oxopropan-2-yl]amino]-3-oxopropyl]benzoate
InChI:
InChI=1S/C22H24Br2N2O5/c1-14(21(28)31-19(24)12-23)26-20(27)18(25)11-15-7-9-17(10-8-15)22(29)30-13-16-5-3-2-4-6-16/h2-10,14,18-19H,11-13,25H2,1H3,(H,26,27)/t14-,18-,19?/m0/s1
InChI Key:
SKAKZUMHXDPPDO-ZWSMLAFMSA-N
SMILES:
BrCC(OC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)C(=O)OCc1ccccc1)N)C)Br
Properties
Complexity:
593
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
556.003g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
556.251g/mol
Monoisotopic Mass:
554.005g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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