(2S)-3-methyl-2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]butanoic acid

• ChemBase ID: 198515
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)C(C)C)C)CCCC3
• Canonical SMILES: O=C(C(Oc1ccc2c(c1C)oc(=O)c1c2CCCC1)C)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C22H27NO6/c1-11(2)18(21(25)26)23-20(24)13(4)28-17-10-9-15-14-7-5-6-8-16(14)22(27)29-19(15)12(17)3/h9-11,13,18H,5-8H2,1-4H3,(H,23,24)(H,25,26)/t13?,18-/m0/s1
• InChIKey: SQBUCWHGLFKHSR-UWBLVGDVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-[2-({4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]butanoic acid

Database IDs

• PubChem SID: 164254425
• PubChem CID: 16399191

CALCULATED PROPERTIES

• Acid pKa: 3.5348692
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6990627
• LogD (pH = 7.4): 0.29251292
• Log P: 3.65719
• Molar Refractivity: 105.9634 cm^3
• Polarizability: 41.277187 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds