A1A5G

N-(1,3-benzoxazole-2-carbonyl)-O-[4-(piperidin-4-yl)butyl]-L-tyrosine

Created:2024-09-09
Last modified:  2024-10-16

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count1
Bond Count68
Aromatic Bond Count16
2D diagram of A1A5G

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Chemical Component Summary

NameN-(1,3-benzoxazole-2-carbonyl)-O-[4-(piperidin-4-yl)butyl]-L-tyrosine
Systematic Name (OpenEye OEToolkits)(2~{S})-2-(1,3-benzoxazol-2-ylcarbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
FormulaC26 H31 N3 O5
Molecular Weight465.541
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C(O)C(Cc1ccc(OCCCCC2CCNCC2)cc1)NC(=O)c1nc2ccccc2o1
SMILESCACTVS3.385OC(=O)[CH](Cc1ccc(OCCCCC2CCNCC2)cc1)NC(=O)c3oc4ccccc4n3
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)nc(o2)C(=O)NC(Cc3ccc(cc3)OCCCCC4CCNCC4)C(=O)O
Canonical SMILESCACTVS3.385 OC(=O)[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)NC(=O)c3oc4ccccc4n3
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc2c(c1)nc(o2)C(=O)N[C@@H](Cc3ccc(cc3)OCCCCC4CCNCC4)C(=O)O
InChIInChI1.06 InChI=1S/C26H31N3O5/c30-24(25-29-21-6-1-2-7-23(21)34-25)28-22(26(31)32)17-19-8-10-20(11-9-19)33-16-4-3-5-18-12-14-27-15-13-18/h1-2,6-11,18,22,27H,3-5,12-17H2,(H,28,30)(H,31,32)/t22-/m0/s1
InChIKeyInChI1.06 MOSZTEGGQVWHKO-QFIPXVFZSA-N

Related Resource References

Resource NameReference
PubChem 146365861