4-({5-[(3As,4S,6Ar)-2-Oxohexahydro-1H-Thieno[3,4-D]Imidazol-4-Yl]Pentanoyl}Amino)Benzoic Acid

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Properties Simple | Detailed

Formula C17H21N3O4S
IUPAC Name 4-[5-[(3as,4s,6ar)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoic acid
Molecular Mass 363.431 g·mol−1
Heat of Formation -665.6 ± 16.7 kJ·mol−1
Dipole Moment 8.48 ± 1.08 D
Volume 418.76 Å 3
Surface Area 378.69 Å 2
HOMO Energy -9.08 ± 0.55 eV
LUMO Energy -0.76 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[5-[(3ar,6s,6as)-2-keto-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentanoylamino]benzoic acid
  • 4-[[5-[(3ar,6s,6as)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]-1-oxopentyl]amino]benzoic acid
  • b-paba
  • benzoic acid, 4-((5-(hexahydro-2-oxo-1h-thieno(3,4-d)imidazol-4-yl)-1-oxopentyl)amino)-, ion(1-)-
  • biot-pab
  • n-()-biotinyl-4-aminobenzoic acid
  • n-biotinyl-4-aminobenzoic acid
CAS Number(s)
  • 3672-04-6
  • 6929-40-4
InChIKey PVMDAMXGKHIMSQ-YDHLFZDLSA-N
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