(2S)-2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanamido}-2-phenylacetic acid

• ChemBase ID: 198737
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(C(=O)N[C@H](C(=O)O)c1ccccc1)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)N[C@@H](c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C24H25NO6/c1-4-8-17-13-20(26)31-22-14(2)19(12-11-18(17)22)30-15(3)23(27)25-21(24(28)29)16-9-6-5-7-10-16/h5-7,9-13,15,21H,4,8H2,1-3H3,(H,25,27)(H,28,29)/t15?,21-/m0/s1
• InChIKey: NLMPUGILDMHFAV-FXMQYSIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanamido}-2-phenylacetic acid
• IUPAC Traditional name: (S)-{2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]propanamido}(phenyl)acetic acid

Database IDs

• PubChem SID: 164254647
• PubChem CID: 16399240

CALCULATED PROPERTIES

• Acid pKa: 3.4182925
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1354637
• LogD (pH = 7.4): 0.8073101
• Log P: 4.2055354
• Molar Refractivity: 114.2769 cm^3
• Polarizability: 44.203335 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds