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Home > Nitro Compounds > 113888-38-3
113888-38-3 | L-Prolinamide, L-phenylalanyl-N-[(4-nitrobenzoyl)oxy]- (9CI)
CAS No: 113888-38-3 Catalog No: AG000A0N MDL No:
Product Description
Catalog Number:
AG000A0N
Chemical Name:
L-Prolinamide, L-phenylalanyl-N-[(4-nitrobenzoyl)oxy]- (9CI)
CAS Number:
113888-38-3
Molecular Formula:
C21H22N4O6
Molecular Weight:
426.4226
IUPAC Name:
[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino] 4-nitrobenzoate
InChI:
InChI=1S/C21H22N4O6/c22-17(13-14-5-2-1-3-6-14)20(27)24-12-4-7-18(24)19(26)23-31-21(28)15-8-10-16(11-9-15)25(29)30/h1-3,5-6,8-11,17-18H,4,7,12-13,22H2,(H,23,26)
InChI Key:
IIKQGJYZDXOEOG-UHFFFAOYSA-N
SMILES:
N[C@H](C(=O)N1CCC[C@H]1C(=O)NOC(=O)c1ccc(cc1)[N+](=O)[O-])Cc1ccccc1
Properties
Complexity:
667
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
426.154g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
426.429g/mol
Monoisotopic Mass:
426.154g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
148A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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