(2S)-2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]-3-phenylpropanoic acid

• ChemBase ID: 201857
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C24H25NO6/c1-14-17-9-11-20(30-3)15(2)22(17)31-24(29)18(14)10-12-21(26)25-19(23(27)28)13-16-7-5-4-6-8-16/h4-9,11,19H,10,12-13H2,1-3H3,(H,25,26)(H,27,28)/t19-/m0/s1
• InChIKey: HBIBEMCAVWJGOB-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164257767
• PubChem CID: 1762380

CALCULATED PROPERTIES

• Acid pKa: 3.6344764
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6606561
• LogD (pH = 7.4): 0.19205728
• Log P: 3.5227578
• Molar Refractivity: 114.4759 cm^3
• Polarizability: 44.207638 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