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Home > Nitro Compounds > 880877-44-1
880877-44-1 | L-Asparagine, L-threonyl-4-nitro-L-phenylalanyl-L-prolyl-
CAS No: 880877-44-1 Catalog No: AG004H3O MDL No:
Product Description
Catalog Number:
AG004H3O
Chemical Name:
L-Asparagine, L-threonyl-4-nitro-L-phenylalanyl-L-prolyl-
CAS Number:
880877-44-1
Molecular Formula:
C22H30N6O9
Molecular Weight:
522.5084
IUPAC Name:
(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-nitrophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
InChI:
InChI=1S/C22H30N6O9/c1-11(29)18(24)20(32)25-14(9-12-4-6-13(7-5-12)28(36)37)21(33)27-8-2-3-16(27)19(31)26-15(22(34)35)10-17(23)30/h4-7,11,14-16,18,29H,2-3,8-10,24H2,1H3,(H2,23,30)(H,25,32)(H,26,31)(H,34,35)/t11-,14+,15+,16+,18+/m1/s1
InChI Key:
XPQQFCWFQHYZNH-XGJAGSQMSA-N
SMILES:
NC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)N)Cc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
886
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
522.207g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
522.515g/mol
Monoisotopic Mass:
522.207g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
251A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-4.2
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