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

• ChemBase ID: 194886
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)C(C)C)CCCC3
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)COc1ccc2c(c1C)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C21H25NO6/c1-11(2)18(20(24)25)22-17(23)10-27-16-9-8-14-13-6-4-5-7-15(13)21(26)28-19(14)12(16)3/h8-9,11,18H,4-7,10H2,1-3H3,(H,22,23)(H,24,25)/t18-/m0/s1
• InChIKey: WZACOJCZXJKVRA-SFHVURJKSA-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)acetamido]butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-[2-({4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]butanoic acid

Database IDs

• PubChem SID: 164250796
• PubChem CID: 1798413

CALCULATED PROPERTIES

• Log P: 3.0884259
• Molar Refractivity: 101.4695 cm^3
• Polarizability: 39.444477 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.4588833
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0572591
• LogD (pH = 7.4): -0.29883763

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds