(2S,3S)-2-(2-{2-[3-(4-bromophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}acetamido)-3-methylpentanoic acid

• ChemBase ID: 209923
• Molecular Formular: C28H27BrN2O7
• Molecular Mass: 583.42718
• Monoisotopic Mass: 582.10016321
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Br)c2)C)CC(=O)NCC(=O)N[C@H](C(=O)O)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)Br)C
• InChI: InChI=1S/C28H27BrN2O7/c1-4-14(2)26(27(34)35)31-25(33)12-30-24(32)10-19-15(3)18-9-20-21(16-5-7-17(29)8-6-16)13-37-22(20)11-23(18)38-28(19)36/h5-9,11,13-14,26H,4,10,12H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)/t14-,26-/m0/s1
• InChIKey: KPBSHIAMKZYHCY-RXBISOJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-(2-{2-[3-(4-bromophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}acetamido)-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3S)-2-(2-{2-[3-(4-bromophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}acetamido)-3-methylpentanoic acid

Database IDs

• PubChem SID: 164265833
• PubChem CID: 1788733

CALCULATED PROPERTIES

• Acid pKa: 3.8737924
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.237029
• LogD (pH = 7.4): 0.64105844
• Log P: 3.8679945
• Molar Refractivity: 141.7517 cm^3
• Polarizability: 56.958572 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds