(2S)-2-{2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanamido}-3-phenylpropanoic acid

• ChemBase ID: 199989
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)N[C@H](C(=O)O)Cc1ccccc1)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(C(=O)N[C@H](C(=O)O)Cc1ccccc1)C
• InChI: InChI=1S/C24H25NO6/c1-3-7-17-13-22(26)31-21-14-18(10-11-19(17)21)30-15(2)23(27)25-20(24(28)29)12-16-8-5-4-6-9-16/h4-6,8-11,13-15,20H,3,7,12H2,1-2H3,(H,25,27)(H,28,29)/t15?,20-/m0/s1
• InChIKey: NKZUWQCOEXYFLA-MBABXSBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanamido}-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(2-oxo-4-propylchromen-7-yl)oxy]propanamido}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164255899
• PubChem CID: 16399528

CALCULATED PROPERTIES

• Acid pKa: 3.4751678
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9652402
• LogD (pH = 7.4): 0.5981199
• Log P: 3.980775
• Molar Refractivity: 113.9907 cm^3
• Polarizability: 44.280468 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds