(2S)-3-phenyl-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}propanoic acid

• ChemBase ID: 199191
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)Cc1ccccc1)C)C)C
• Canonical SMILES: CC(C(=O)N[C@H](C(=O)O)Cc1ccccc1)Oc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C24H25NO6/c1-13-14(2)24(29)31-21-15(3)20(11-10-18(13)21)30-16(4)22(26)25-19(23(27)28)12-17-8-6-5-7-9-17/h5-11,16,19H,12H2,1-4H3,(H,25,26)(H,27,28)/t16?,19-/m0/s1
• InChIKey: XZWXSOOCPGIRQF-CVMIBEPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}propanoic acid
• IUPAC Traditional name: (2S)-3-phenyl-2-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]propanamido}propanoic acid

Database IDs

• PubChem SID: 164255101
• PubChem CID: 16399349

CALCULATED PROPERTIES

• Acid pKa: 3.574931
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.081077
• LogD (pH = 7.4): 0.6489843
• Log P: 4.00061
• Molar Refractivity: 114.187 cm^3
• Polarizability: 44.206974 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds