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

• ChemBase ID: 198462
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)O)C
• InChI: InChI=1S/C20H25NO6/c1-10(2)9-15(19(24)25)21-17(23)8-6-14-11(3)13-5-7-16(22)12(4)18(13)27-20(14)26/h5,7,10,15,22H,6,8-9H2,1-4H3,(H,21,23)(H,24,25)/t15-/m0/s1
• InChIKey: XZPIZMLYRLBCTP-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254372
• PubChem CID: 6851420

CALCULATED PROPERTIES

• Acid pKa: 3.6785936
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1543304
• LogD (pH = 7.4): -0.3999016
• Log P: 2.9746475
• Molar Refractivity: 99.0482 cm^3
• Polarizability: 38.259907 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds