(2S)-4-methyl-2-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)pentanoic acid

• ChemBase ID: 200545
• Molecular Formular: C23H27NO6
• Molecular Mass: 413.46358
• Monoisotopic Mass: 413.18383759
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)CC(C)C)C)cc1c(c2C)occ1C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)C
• InChI: InChI=1S/C23H27NO6/c1-11(2)8-18(22(26)27)24-19(25)7-6-15-13(4)17-9-16-12(3)10-29-20(16)14(5)21(17)30-23(15)28/h9-11,18H,6-8H2,1-5H3,(H,24,25)(H,26,27)/t18-/m0/s1
• InChIKey: HOOLKKGFRFYWHA-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)pentanoic acid
• IUPAC Traditional name: (2S)-4-methyl-2-(3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)pentanoic acid

Database IDs

• PubChem SID: 164256455
• PubChem CID: 1758141

CALCULATED PROPERTIES

• Acid pKa: 3.6067684
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0618994
• LogD (pH = 7.4): 0.6100814
• Log P: 3.9507575
• Molar Refractivity: 110.9496 cm^3
• Polarizability: 43.751442 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds