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Home > Nitro Compounds > 121864-76-4
121864-76-4 | L-Tryptophan, 1-[(2-nitrophenyl)thio]-N-L-ornithyl-, methyl ester (9CI)
CAS No: 121864-76-4 Catalog No: AG00165T MDL No:
Product Description
Catalog Number:
AG00165T
Chemical Name:
L-Tryptophan, 1-[(2-nitrophenyl)thio]-N-L-ornithyl-, methyl ester (9CI)
CAS Number:
121864-76-4
Molecular Formula:
C23H27N5O5S
Molecular Weight:
485.5560
IUPAC Name:
methyl (2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate
InChI:
InChI=1S/C23H27N5O5S/c1-33-23(30)18(26-22(29)17(25)8-6-12-24)13-15-14-27(19-9-3-2-7-16(15)19)34-21-11-5-4-10-20(21)28(31)32/h2-5,7,9-11,14,17-18H,6,8,12-13,24-25H2,1H3,(H,26,29)/t17-,18-/m0/s1
InChI Key:
IUECJFZUHONGHL-ROUUACIJSA-N
SMILES:
NCCC[C@@H](C(=O)N[C@H](C(=O)OC)Cc1cn(c2c1cccc2)Sc1ccccc1[N+](=O)[O-])N
Properties
Complexity:
708
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
485.173g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
485.559g/mol
Monoisotopic Mass:
485.173g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
184A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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