Basic information
- CAS
95833-37-7- Standard SMILES
CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)NCC(N)=O- InChIKey
XMAGZWGYLQQCQO-ULQDDVLXSA-N- Molecular formula
- C22H31N5O11S2
- Average molar mass
- 605.6 g/mol
- Monoisotopic mass
- 605.14614917
Names & identifiers
- Preferred name
- Ac-Asp-Tyr(SO3H)-Met-Gly-NH2
- IUPAC
- (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid
- English name
- AC-(TYR(SO3H)27)-CHOLECYSTOKININ FRAGMENT 26-29 AMIDE)
- Molecular formula
- C22H31N5O11S2
- Molecular weight
- 605.63
Names & synonyms
SCHEMBL30999601cholecystokinin fragment 26-29 amide [Ac-Tyr(SO3H)27]AC-(TYR(SO3H)27)-CHOLECYSTOKININ FRAGMENT 26-29 AMIDE)Glycinamide, N-acetyl-L-α-aspartyl-O-sulfo-L-tyrosyl-L-methionyl- (9CI)
Database identifiers
- CAS
95833-37-7- PubChem CID
- 176063098
Properties
Computed structural properties
- XLogP
- -1.9
- Topological polar surface area
- 294 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 17
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 1,030
Physicochemical properties
- Density
- 1.464 · 1.464±0.06 g/cm3(Predicted)
- pka
- -4.17 · -4.17±0.18(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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