(2S)-4-methyl-2-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)pentanoic acid

• ChemBase ID: 199122
• Molecular Formular: C27H27NO6
• Molecular Mass: 461.50638
• Monoisotopic Mass: 461.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)C
• InChI: InChI=1S/C27H27NO6/c1-15(2)11-22(26(30)31)28-25(29)10-9-18-16(3)19-12-20-21(17-7-5-4-6-8-17)14-33-23(20)13-24(19)34-27(18)32/h4-8,12-15,22H,9-11H2,1-3H3,(H,28,29)(H,30,31)/t22-/m0/s1
• InChIKey: GGZQOPCAWIQMFY-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)pentanoic acid
• IUPAC Traditional name: (2S)-4-methyl-2-(3-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamido)pentanoic acid

Database IDs

• PubChem SID: 164255032
• PubChem CID: 1754353

CALCULATED PROPERTIES

• Acid pKa: 3.5865607
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6627896
• LogD (pH = 7.4): 1.2234473
• Log P: 4.5711403
• Molar Refractivity: 126.0034 cm^3
• Polarizability: 51.158276 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds