(3S,4S,5S)-3-Amino-4,5-Dihydroxy-6-({(1S)-1-[(3S)-8-Hydroxy-1-Oxo-3,4-Dihydro-1H-Isochromen-3-Yl]-3-Methylbutyl}Amino)-6-Oxohexanoic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C20H28N2O8
IUPAC Name (3s,4s,5s)-3-azaniumyl-4,5-dihydroxy-6-[[(1s)-1-[(3s)-8-hydroxy-1-oxo-isochroman-3-yl]-3-methyl-butyl]amino]-6-oxo-hexanoate
Molecular Mass 424.445 g·mol−1
Heat of Formation -1561.4 ± 16.7 kJ·mol−1
Dipole Moment 4.53 ± 1.08 D
Volume 487.42 Å 3
Surface Area 374.12 Å 2
HOMO Energy -9.49 ± 0.55 eV
LUMO Energy -0.74 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,4s,5s)-3-amino-4,5-dihydroxy-6-[[(1s)-1-[(3s)-8-hydroxy-1-keto-isochroman-3-yl]-3-methyl-butyl]amino]-6-keto-hexanoic acid
  • (3s,4s,5s)-3-amino-4,5-dihydroxy-6-[[(1s)-1-[(3s)-8-hydroxy-1-oxo-3-isochromanyl]-3-methylbutyl]amino]-6-oxohexanoic acid
  • (3s,4s,5s)-3-amino-4,5-dihydroxy-6-[[(1s)-1-[(3s)-8-hydroxy-1-oxo-isochroman-3-yl]-3-methyl-butyl]amino]-6-oxo-hexanoic acid
  • (3s,4s,5s)-3-amino-4,5-dihydroxy-6-[[(1s)-1-[(3s)-8-hydroxy-1-oxoisochroman-3-yl]-3-methylbutyl]amino]-6-oxohexanoic acid
  • ai 77b
  • ai-77-b
  • hexar-1-amic acid, 4-amino-4,5-dideoxy-n-(1-(3,4-dihydro-8-hydroxy-1-oxo- 1h-2-benzopyran-3-yl)-3-methylbutyl)-
CAS Number(s)
  • 77674-99-8
InChIKey LOXFXXGTOVWWQV-YKRRISCLSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O N