4-oxo-6-propyl-3-(pyridin-2-yl)-4H-chromen-7-yl (2R)-2-amino-4-methylpentanoate dihydrochloride

• ChemBase ID: 183813
• Molecular Formular: C23H28Cl2N2O4
• Molecular Mass: 467.38542
• Monoisotopic Mass: 466.14261275
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@@H](CC(C)C)N)c(c2)CCC)c1ncccc1.Cl.Cl
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)[C@@H](CC(C)C)N)occ(c2=O)c1ccccn1.Cl.Cl
• InChI: InChI=1S/C23H26N2O4.2ClH/c1-4-7-15-11-16-21(12-20(15)29-23(27)18(24)10-14(2)3)28-13-17(22(16)26)19-8-5-6-9-25-19;;/h5-6,8-9,11-14,18H,4,7,10,24H2,1-3H3;2*1H/t18-;;/m1../s1
• InChIKey: OVHFZAIOZYNPFN-JPKZNVRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-6-propyl-3-(pyridin-2-yl)-4H-chromen-7-yl (2R)-2-amino-4-methylpentanoate dihydrochloride
• IUPAC Traditional name: 4-oxo-6-propyl-3-(pyridin-2-yl)chromen-7-yl (2R)-2-amino-4-methylpentanoate dihydrochloride

Database IDs

• PubChem SID: 164239723
• PubChem CID: 52993331

CALCULATED PROPERTIES

• Polarizability: 43.138554 Å^3
• Polar Surface Area: 91.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.885959
• LogD (pH = 7.4): 4.260778
• Log P: 4.4143105
• Molar Refractivity: 110.1141 cm^3

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Rare Derivatives of Natural Compounds