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3-Iso-asp-tetragastrin ,Tetragastrin, iso-asp(3)- ,Tetragastrin, isoas

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摘 要:3-Iso-asp-tetragastrin ,Tetragastrin, iso-asp(3)- ,Tetragastrin, isoaspartic acid(3)- ,L-Phenylalaninamide, L-tryptophyl-L-methionyl-L-beta-aspartyl-,L-Tryptophyl-L-methionyl-L-beta-aspartyl-L-phenylalaninamide,82392-97-0, (2S)-2-amino-4-[[(2S)-1-[[(
[Synonyms]
3-Iso-asp-tetragastrin
Tetragastrin, iso-asp(3)-
Tetragastrin, isoaspartic acid(3)-
L-Phenylalaninamide, L-tryptophyl-L-methionyl-L-beta-aspartyl-
L-Tryptophyl-L-methionyl-L-beta-aspartyl-L-phenylalaninamide
82392-97-0

[Structure]
3-Iso-asp-tetragastrin ,Tetragastrin, iso-asp(3)- ,Tetragastrin, isoas

[ Properties Computed from Structure]
Molecular Weight596.69774 [g/mol]
Molecular FormulaC29H36N6O6S
XLogP-0.7
H-Bond Donor7
H-Bond Acceptor9
Rotatable Bond Count15
Tautomer Count12
Exact Mass596.241704
MonoIsotopic Mass596.241704
Topological Polar Surface Area210
Heavy Atom Count42
Formal Charge0
Complexity948
Isotope Atom Count0
Defined Atom StereoCenter Count4
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2S)-2-amino-4-[[(2S)-1-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)
propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-oxo-3-phenylpropan-2-
yl]amino]-4-oxobutanoic acid
Canonical SMILES: CSCCC(C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CC(C(=O)O)N)NC(=O)C(CC2=CNC3=CC=
CC=C32)N
Isomeric SMILES: CSCC[C@@H](C(=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C[C@@H](C(=O)O)N)NC(=O)
[C@H](CC2=CNC3=CC=CC=C32)N
InChI: InChI=1/C29H36N6O6S/c1-42-12-11-23(34-26(37)20(30)14-18-16-32-22-10-6-5-
9-19(18)22)27(38)35-28(39)24(13-17-7-3-2-4-8-17)33-25(36)15-21(31)29(40)
41/h2-10,16,20-21,23-24,32H,11-15,30-31H2,1H3,(H,33,36)(H,34,37)(H,40,
41)(H,35,38,39)/t20-,21-,23-,24-/m0/s1/f/h33-35,40H

 
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