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133261-53-7 | L-Valinamide, N-acetyl-L-alanyl-L-alanyl-L-prolyl-N-(4-nitrophenyl)- (9CI)
CAS No: 133261-53-7 Catalog No: AG0014IA MDL No:
Product Description
Catalog Number:
AG0014IA
Chemical Name:
L-Valinamide, N-acetyl-L-alanyl-L-alanyl-L-prolyl-N-(4-nitrophenyl)- (9CI)
CAS Number:
133261-53-7
Molecular Formula:
C24H34N6O7
Molecular Weight:
518.5628
IUPAC Name:
(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
InChI:
InChI=1S/C24H34N6O7/c1-13(2)20(23(34)27-17-8-10-18(11-9-17)30(36)37)28-22(33)19-7-6-12-29(19)24(35)15(4)26-21(32)14(3)25-16(5)31/h8-11,13-15,19-20H,6-7,12H2,1-5H3,(H,25,31)(H,26,32)(H,27,34)(H,28,33)/t14-,15-,19-,20-/m0/s1
InChI Key:
XAFLGZCJBUOOIP-SLUIBLPYSA-N
SMILES:
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])C(C)C)C)C
Properties
Complexity:
881
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
518.249g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
518.571g/mol
Monoisotopic Mass:
518.249g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
183A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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