(2R)-2-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamido}pentanoic acid

• ChemBase ID: 182422
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)N[C@@H](C(=O)O)CCC)C)cc2)c1ccccc1
• Canonical SMILES: CCC[C@H](C(=O)O)NC(=O)C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C23H23NO6/c1-3-7-19(23(27)28)24-22(26)14(2)29-16-10-11-17-18(15-8-5-4-6-9-15)13-21(25)30-20(17)12-16/h4-6,8-14,19H,3,7H2,1-2H3,(H,24,26)(H,27,28)/t14?,19-/m1/s1
• InChIKey: YOAMVHBNCKAYMT-JANGERMGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamido}pentanoic acid
• IUPAC Traditional name: (2R)-2-{2-[(2-oxo-4-phenylchromen-7-yl)oxy]propanamido}pentanoic acid

Database IDs

• PubChem SID: 164238332
• PubChem CID: 16395442

CALCULATED PROPERTIES

• Acid pKa: 3.4052944
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4536963
• LogD (pH = 7.4): 0.1346337
• Log P: 3.5362065
• Molar Refractivity: 118.5654 cm^3
• Polarizability: 42.43581 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds