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CAS 128837-71-8

:

Benzeneacetic acid, 4-[[(2S)-2-[[[trans-4-(aminomethyl)cyclohexyl]carbonyl]amino]-1-oxo-3-phenylpropyl]amino]-, hydrochloride (1:1)

Description:
Benzeneacetic acid, 4-[[[2S]-2-[[[trans-4-(aminomethyl)cyclohexyl]carbonyl]amino]-1-oxo-3-phenylpropyl]amino]-, hydrochloride (1:1), identified by CAS number 128837-71-8, is a complex organic compound characterized by its multi-functional structure. It features a benzeneacetic acid moiety, which contributes to its acidic properties, and a cyclohexyl group that may influence its steric and electronic characteristics. The presence of an amino group suggests potential for hydrogen bonding and reactivity, while the hydrochloride form indicates it is a salt, enhancing its solubility in polar solvents. This compound may exhibit biological activity, potentially serving as a pharmaceutical agent, given its structural complexity and the presence of functional groups that can interact with biological targets. Its synthesis and applications would typically involve considerations of stereochemistry, as indicated by the (2S) configuration, which could affect its pharmacodynamics and pharmacokinetics. Overall, this compound represents a significant interest in medicinal chemistry and drug development due to its intricate structure and potential therapeutic implications.
Formula:C25H31N3O4·ClH
InChI:InChI=1S/C25H31N3O4.ClH/c26-16-19-6-10-20(11-7-19)24(31)28-22(14-17-4-2-1-3-5-17)25(32)27-21-12-8-18(9-13-21)15-23(29)30;/h1-5,8-9,12-13,19-20,22H,6-7,10-11,14-16,26H2,(H,27,32)(H,28,31)(H,29,30);1H/t19-,20-,22-;/m0./s1
InChI key:InChIKey=NAXNMKUKSBHHMP-JLBKCEDKSA-N
SMILES:[C@@H](CC1=CC=CC=C1)(NC(=O)[C@H]2CC[C@H](CN)CC2)C(NC3=CC=C(CC(O)=O)C=C3)=O.Cl
Synonyms:
  • Benzeneacetic acid, 4-[[(2S)-2-[[[trans-4-(aminomethyl)cyclohexyl]carbonyl]amino]-1-oxo-3-phenylpropyl]amino]-, hydrochloride (1:1)
  • Benzeneacetic acid, 4-[[(2S)-2-[[[trans-4-(aminomethyl)cyclohexyl]carbonyl]amino]-1-oxo-3-phenylpropyl]amino]-, monohydrochloride
  • PKSI 527
  • Benzeneacetic acid, 4-[[2-[[[4-(aminomethyl)cyclohexyl]carbonyl]amino]-1-oxo-3-phenylpropyl]amino]-, monohydrochloride, [1(S)-trans]-
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