methyl (2S)-2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamido]-4-methylpentanoate

• ChemBase ID: 225247
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC)CCC(=O)N[C@H](C(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)CCc1cc2c(C)cc(=O)oc2cc1OC)CC(C)C
• InChI: InChI=1S/C21H27NO6/c1-12(2)8-16(21(25)27-5)22-19(23)7-6-14-10-15-13(3)9-20(24)28-18(15)11-17(14)26-4/h9-12,16H,6-8H2,1-5H3,(H,22,23)/t16-/m0/s1
• InChIKey: OQPSBMRPJFFTMJ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamido]-4-methylpentanoate
• IUPAC Traditional name: methyl (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanamido]-4-methylpentanoate

Database IDs

• PubChem SID: 164281157
• PubChem CID: 56723784

CALCULATED PROPERTIES

• Acid pKa: 12.157043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.870885
• LogD (pH = 7.4): 2.8708785
• Log P: 2.8708851
• Molar Refractivity: 103.9425 cm^3
• Polarizability: 40.479195 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds