KAF

N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}-L-phenylalanine

Created: 2007-12-18
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count2
Bond Count68
Aromatic Bond Count18
2D diagram of KAF
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Chemical Component Summary

NameN-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}-L-phenylalanine
Systematic Name (OpenEye OEToolkits)(2S)-2-[[(5S)-5-benzamido-4,4-dihydroxy-6-phenyl-hexanoyl]amino]-3-phenyl-propanoic acid
FormulaC28 H30 N2 O6
Molecular Weight490.548
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)C(NC(=O)CCC(O)(O)C(NC(=O)c1ccccc1)Cc2ccccc2)Cc3ccccc3
SMILESCACTVS3.341OC(=O)[CH](Cc1ccccc1)NC(=O)CCC(O)(O)[CH](Cc2ccccc2)NC(=O)c3ccccc3
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)CC(C(=O)O)NC(=O)CCC(C(Cc2ccccc2)NC(=O)c3ccccc3)(O)O
Canonical SMILESCACTVS3.341 OC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(O)(O)[C@H](Cc2ccccc2)NC(=O)c3ccccc3
Canonical SMILESOpenEye OEToolkits1.5.0 c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CCC([C@H](Cc2ccccc2)NC(=O)c3ccccc3)(O)O
InChIInChI1.03 InChI=1S/C28H30N2O6/c31-25(29-23(27(33)34)18-20-10-4-1-5-11-20)16-17-28(35,36)24(19-21-12-6-2-7-13-21)30-26(32)22-14-8-3-9-15-22/h1-15,23-24,35-36H,16-19H2,(H,29,31)(H,30,32)(H,33,34)/t23-,24-/m0/s1
InChIKeyInChI1.03 XSYPPQBCHNRTIT-ZEQRLZLVSA-N

Related Resource References

Resource NameReference
PubChem 24808492