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

• ChemBase ID: 198452
• Molecular Formular: C30H29NO6
• Molecular Mass: 499.55436
• Monoisotopic Mass: 499.19948765
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)Cc1ccccc1)C)C)Cc1ccccc1
• Canonical SMILES: O=C(C(Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C30H29NO6/c1-18-23-14-15-26(19(2)27(23)37-30(35)24(18)16-21-10-6-4-7-11-21)36-20(3)28(32)31-25(29(33)34)17-22-12-8-5-9-13-22/h4-15,20,25H,16-17H2,1-3H3,(H,31,32)(H,33,34)/t20?,25-/m0/s1
• InChIKey: WSHNOFKKEWNFQJ-KUXBLMNESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254362
• PubChem CID: 16399181

CALCULATED PROPERTIES

• Acid pKa: 3.5742116
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.6587565
• LogD (pH = 7.4): 2.2271154
• Log P: 5.5789824
• Molar Refractivity: 138.883 cm^3
• Polarizability: 53.779724 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds