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

• ChemBase ID: 184254
• Molecular Formular: C26H26Cl2N2O4
• Molecular Mass: 501.40164
• Monoisotopic Mass: 500.12696268
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@@H](Cc1ccccc1)N)c(c2)CCC)c1ncccc1.Cl.Cl
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)[C@@H](Cc1ccccc1)N)occ(c2=O)c1ccccn1.Cl.Cl
• InChI: InChI=1S/C26H24N2O4.2ClH/c1-2-8-18-14-19-24(31-16-20(25(19)29)22-11-6-7-12-28-22)15-23(18)32-26(30)21(27)13-17-9-4-3-5-10-17;;/h3-7,9-12,14-16,21H,2,8,13,27H2,1H3;2*1H/t21-;;/m1../s1
• InChIKey: DYPLXPBTXVBGGU-GHVWMZMZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240164
• PubChem CID: 52993360

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5456362
• LogD (pH = 7.4): 4.7282424
• Log P: 4.816527
• Molar Refractivity: 121.0595 cm^3
• Polarizability: 47.208958 Å^3
• Polar Surface Area: 91.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Description: Protomers & Rotamers
• Classification: Rare Derivatives of Natural Compounds