(2S)-2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-4-methylpentanoic acid

• ChemBase ID: 199698
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C20H25NO6/c1-11(2)9-16(19(23)24)21-18(22)8-7-15-12(3)14-6-5-13(26-4)10-17(14)27-20(15)25/h5-6,10-11,16H,7-9H2,1-4H3,(H,21,22)(H,23,24)/t16-/m0/s1
• InChIKey: WGKJDQCIWZRJNI-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamido]-4-methylpentanoic acid

Database IDs

• PubChem SID: 164255608
• PubChem CID: 1804406

CALCULATED PROPERTIES

• Acid pKa: 3.649387
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.75940084
• LogD (pH = 7.4): -0.71805066
• Log P: 2.6071203
• Molar Refractivity: 98.4893 cm^3
• Polarizability: 38.40149 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