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

• ChemBase ID: 201480
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C20H25NO6/c1-10(2)8-15(19(23)24)21-17(22)9-14-11(3)13-6-7-16(26-5)12(4)18(13)27-20(14)25/h6-7,10,15H,8-9H2,1-5H3,(H,21,22)(H,23,24)/t15-/m0/s1
• InChIKey: AJTGPBGCDBRZDR-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257390
• PubChem CID: 1760079

CALCULATED PROPERTIES

• Acid pKa: 3.5444033
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.72702414
• LogD (pH = 7.4): -0.6856706
• Log P: 2.675973
• Molar Refractivity: 98.9295 cm^3
• Polarizability: 38.32904 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