Acetyltetragastrin
Basic information
- CAS
6675-94-1- Standard SMILES
CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O- InChIKey
FYQMBFQIYDWVGA-CQJMVLFOSA-N- Molecular formula
- C31H38N6O7S
- Average molar mass
- 638.7 g/mol
- Monoisotopic mass
- 638.25226875
Names & identifiers
- Preferred name
- Acetyltetragastrin
- IUPAC
- (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
- English name
- Acetyltetragastrin
- Molecular formula
- C31H38N6O7S
- Molecular weight
- 638.74
Names & synonyms
Acetyltetragastrin6675-94-1(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acidL-Phenylalaninamide, N-acetyl-L-tryptophyl-L-methionyl-L-alpha-aspartyl-4orb1698767DTXSID80216884N-acetyl-L-tryptophyl-L-methionyl-L-alpha-aspartyl-L-phenylalaninamideAKOS040750098T29601L-Phenylalaninamide, N-acetyl-L-tryptophyl-L-methionyl-L-α-aspartyl- (9CI)
Database identifiers
- CAS
6675-94-1- PubChem CID
- 154394
- DTXSID
DTXSID80216884- Nikkaji
- J562.222K
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 238 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 17
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,060
Physicochemical properties
- Boiling point
- 1152.8 · 1152.8±65.0 °C(Predicted)
- Density
- 1.337 · 1.337±0.06 g/cm3(Predicted)
- pka
- 4.19 · 4.19±0.10(Predicted)
Chemistry & industry
Applications
DescriptionAcetyltetragastrin is a tetragastrin derivative.
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Compound notes
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