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

• ChemBase ID: 199363
• Molecular Formular: C26H27NO6
• Molecular Mass: 449.49568
• Monoisotopic Mass: 449.18383759
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)Cc1ccccc1)C)CCCC3
• Canonical SMILES: O=C(C(Oc1ccc2c(c1C)oc(=O)c1c2CCCC1)C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C26H27NO6/c1-15-22(13-12-19-18-10-6-7-11-20(18)26(31)33-23(15)19)32-16(2)24(28)27-21(25(29)30)14-17-8-4-3-5-9-17/h3-5,8-9,12-13,16,21H,6-7,10-11,14H2,1-2H3,(H,27,28)(H,29,30)/t16?,21-/m0/s1
• InChIKey: QVTYWGMYZTWEPJ-MRNPHLECSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255273
• PubChem CID: 16399388

CALCULATED PROPERTIES

• Acid pKa: 3.5734262
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5050383
• LogD (pH = 7.4): 1.0738907
• Log P: 4.426021
• Molar Refractivity: 121.5868 cm^3
• Polarizability: 47.15878 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds