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Tetragastrin, iso-asp (3) -

CAT: 0931-T34820-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T34820-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
82392-97-0
Target
Others
Related Pathways
Others
Bioactivity
Tetragastrin, iso-asp (3) - is an isoaspartyl peptide configuration.
Smiles
C([C@@H](C(N[C@H](C(N[C@@H](CC(N[C@@H](CC1=CC=CC=C1)C(N)=O)=O)C(O)=O)=O)CCSC)=O)N)C=2C=3C(NC2)=CC=CC3
Molecular Formula
C29H36N6O6S
Molecular Weight
596.7
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

tetragastrin, iso-Asp(3)-

isoaspartyl peptide configuration given in first source

CAS Number82392-97-0
PubChem CID133898
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
Molecular FormulaC29H36N6O6S
Molecular Weight596.7
XLogP-2.2
Topological Polar Surface Area235
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count9
Rotatable Bond Count15
Heavy Atom Count42
Formal Charge0
Complexity948
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=1S/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
InChIKey
CIPNOQWGJZANPC-WMIMKTLMSA-N
Chemical Structure
2D Structure
2D structure of tetragastrin, iso-Asp(3)-
CAS: 82392-97-0
CID: 133898
Formula: C29H36N6O6S
MW: 596.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight596.7
XLogP3-2.2
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count9
Rotatable Bond Count15
Exact Mass596.24170406
Monoisotopic Mass596.24170406
Topological Polar Surface Area235 Ų
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
Compound Is CanonicalizedYes

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