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

• ChemBase ID: 201718
• Molecular Formular: C29H27NO6
• Molecular Mass: 485.52778
• Monoisotopic Mass: 485.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)c1ccccc1)C)C)Cc1ccccc1
• Canonical SMILES: CC(C(=O)N[C@@H](c1ccccc1)C(=O)O)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C29H27NO6/c1-17-22-14-15-24(18(2)26(22)36-29(34)23(17)16-20-10-6-4-7-11-20)35-19(3)27(31)30-25(28(32)33)21-12-8-5-9-13-21/h4-15,19,25H,16H2,1-3H3,(H,30,31)(H,32,33)/t19?,25-/m0/s1
• InChIKey: MELGNDPDEJSRDZ-BIAFCPFJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257628
• PubChem CID: 6570048

CALCULATED PROPERTIES

• Acid pKa: 3.4167178
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2187421
• LogD (pH = 7.4): 1.8916858
• Log P: 5.2903214
• Molar Refractivity: 134.128 cm^3
• Polarizability: 51.935898 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds