(2S,3R)-3-methyl-2-[2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)acetamido]pentanoic acid

• ChemBase ID: 216492
• Molecular Formular: C24H28N2O7
• Molecular Mass: 456.48832
• Monoisotopic Mass: 456.18965125
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](CC)C)C)c(co3)C)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)C
• InChI: InChI=1S/C24H28N2O7/c1-6-11(2)21(23(29)30)26-18(28)9-25-17(27)8-15-14(5)20-16(33-24(15)31)7-12(3)19-13(4)10-32-22(19)20/h7,10-11,21H,6,8-9H2,1-5H3,(H,25,27)(H,26,28)(H,29,30)/t11-,21+/m1/s1
• InChIKey: ZTUUBFYOBDOHPM-FIKIJFGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-methyl-2-[2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)acetamido]pentanoic acid
• IUPAC Traditional name: (2S,3R)-3-methyl-2-[2-(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)acetamido]pentanoic acid

Database IDs

• PubChem SID: 164272402
• PubChem CID: 16406807

CALCULATED PROPERTIES

• Acid pKa: 3.8737924
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.84789383
• LogD (pH = 7.4): -0.74807656
• Log P: 2.4788594
• Molar Refractivity: 119.0751 cm^3
• Polarizability: 46.83823 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds