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Chemistry

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Also known as:
Molecular Formula
C29H36N6O6S
Molecular Weight
596.7  g/mol
InChI Key
RGYLYUZOGHTBRF-YARHKQPVSA-N

Tetragastrin
1 2D Structure

Tetragastrin

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(3S)-3-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
2.1.2 InChI
InChI=1S/C29H36N6O6S/c1-42-12-11-22(33-27(39)20(30)14-18-16-32-21-10-6-5-9-19(18)21)28(40)35-24(15-25(36)37)29(41)34-23(26(31)38)13-17-7-3-2-4-8-17/h2-10,16,20,22-24,32H,11-15,30H2,1H3,(H2,31,38)(H,33,39)(H,34,41)(H,35,40)(H,36,37)/t20-,22?,23-,24-/m0/s1
2.1.3 InChI Key
RGYLYUZOGHTBRF-YARHKQPVSA-N
2.1.4 Canonical SMILES
CSCCC(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)N
2.1.5 Isomeric SMILES
CSCCC(C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N
2.2 Create Date
2014-03-02
3 Chemical and Physical Properties
Molecular Weight 596.7 g/mol
Molecular Formula C29H36N6O6S
XLogP3-2.1
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count8
Rotatable Bond Count16
Exact Mass596.24170406 g/mol
Monoisotopic Mass596.24170406 g/mol
Topological Polar Surface Area235 Ų
Heavy Atom Count42
Formal Charge0
Complexity948
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

REF. STANDARDS & IMPURITIES

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