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102516-74-5 | Phenylalanine, N-[4-(3,3-dimethyl-1-triazenyl)benzoyl]-, ethyl ester (9CI)
CAS No: 102516-74-5 Catalog No: AG0007MS MDL No:
Product Description
Catalog Number:
AG0007MS
Chemical Name:
Phenylalanine, N-[4-(3,3-dimethyl-1-triazenyl)benzoyl]-, ethyl ester (9CI)
CAS Number:
102516-74-5
Molecular Formula:
C20H24N4O3
Molecular Weight:
368.4296
IUPAC Name:
ethyl 2-[[4-(dimethylaminodiazenyl)benzoyl]amino]-3-phenylpropanoate
InChI:
InChI=1S/C20H24N4O3/c1-4-27-20(26)18(14-15-8-6-5-7-9-15)21-19(25)16-10-12-17(13-11-16)22-23-24(2)3/h5-13,18H,4,14H2,1-3H3,(H,21,25)
InChI Key:
ZXMVESLLHSLTDG-UHFFFAOYSA-N
SMILES:
CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(cc1)N=NN(C)C
NSC Number:
651352
Properties
Complexity:
496
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
368.185g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
368.437g/mol
Monoisotopic Mass:
368.185g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
83.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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