L-Methionine,N,N'-carbonylbis-, bis(4-nitrophenyl) ester (9CI) 53751-62-5

Details:

Identification and Related Records
【Name】
L-Methionine,N,N'-carbonylbis-, bis(4-nitrophenyl) ester (9CI)
【Iupac name】
(4-nitrophenyl)
(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-1-(4-nitrophenoxy)-1-
oxobutan-2-yl]carbamoylamino]butanoate
【CAS Registry number】
53751-62-5
【Synonyms】
Carbonylbis(L-methionine-p-nitrophenylester)
NSC 287431
【Molecular Formula】
C23H26 N4 O9 S2 (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1/C23H26N4O9S2/c1-37-13-11-19(21(28)35-17-7-3-15(4-8-17)26(31)32)24-23(30)25-20(12-14-38-2)22(29)36-18-9-5-16(6-10-18)27(33)34/h3-10,19-20H,11-14H2,1-2H3,(H2,24,25,30)/t19-,20-/m0/s1
【Canonical SMILES】
CSCCC(C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)NC(CCSC)C(=O)OC2=CC=C(C=C2)[N+](=O)[O-]
【Isomers smiles】
CSCC[C@@H](C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)N[C@@H](CCSC)C(=O)OC2=
CC=C(C=C2)[N+](=O)[O-]
Chemical and Physical Properties
【Density】
1.387g/cm3
【Boiling Point】
804.2°Cat760mmHg
【Refractive Index】
1.611
【Flash Point】
440.2°C
【Computed Properties】
Molecular Weight:566.60394 [g/mol]
Molecular Formula:C23H26N4O9S2
XLogP3-AA:4.1
H-Bond Donor:2
H-Bond Acceptor:11
Rotatable Bond Count:14
Tautomer Count:2
Exact Mass:566.11412
MonoIsotopic Mass:566.11412
Topological Polar Surface Area:236
Heavy Atom Count:38
Formal Charge:0
Complexity:744
Isotope Atom Count:0
Defined Atom Stereocenter Count:2
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1