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

• ChemBase ID: 206912
• Molecular Formular: C26H32N2O7
• Molecular Mass: 484.54148
• Monoisotopic Mass: 484.22095137
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)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)occ1C(C)(C)C)C
• InChI: InChI=1S/C26H32N2O7/c1-7-13(2)23(24(31)32)28-22(30)11-27-21(29)9-16-14(3)15-8-17-18(26(4,5)6)12-34-19(17)10-20(15)35-25(16)33/h8,10,12-13,23H,7,9,11H2,1-6H3,(H,27,29)(H,28,30)(H,31,32)/t13-,23+/m1/s1
• InChIKey: SNZQFYCYSSWEAT-ZLOXQWCVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262822
• PubChem CID: 1777551

CALCULATED PROPERTIES

• Acid pKa: 3.8737924
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3661073
• LogD (pH = 7.4): -0.22986467
• Log P: 2.997073
• Molar Refractivity: 127.6586 cm^3
• Polarizability: 50.57937 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds