4-[(2R)-3-methyl-2-[2-(2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]butanamido]butanoic acid

• ChemBase ID: 215663
• Molecular Formular: C27H33N3O8
• Molecular Mass: 527.56622
• Monoisotopic Mass: 527.22676503
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NCC(=O)N[C@@H](C(=O)NCCCC(=O)O)C(C)C
• Canonical SMILES: O=C(N[C@@H](C(=O)NCCCC(=O)O)C(C)C)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C27H33N3O8/c1-13(2)25(26(35)28-8-6-7-24(33)34)30-23(32)12-29-22(31)10-19-15(4)18-9-17-14(3)16(5)37-20(17)11-21(18)38-27(19)36/h9,11,13,25H,6-8,10,12H2,1-5H3,(H,28,35)(H,29,31)(H,30,32)(H,33,34)/t25-/m1/s1
• InChIKey: JIVVNPIECVQRQS-RUZDIDTESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271573
• PubChem CID: 16406229

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 4.345163
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.04157499
• LogD (pH = 7.4): -1.7888452
• Log P: 1.1408215
• Molar Refractivity: 136.8405 cm^3
• Polarizability: 53.598736 Å^3
• Polar Surface Area: 164.04 Å^2
• Rotatable Bonds: 11

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds