(2S)-3-methyl-2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]butanoic acid

• ChemBase ID: 195086
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)C(C)C)CCC3
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C20H23NO6/c1-10(2)17(19(23)24)21-16(22)9-26-15-8-7-13-12-5-4-6-14(12)20(25)27-18(13)11(15)3/h7-8,10,17H,4-6,9H2,1-3H3,(H,21,22)(H,23,24)/t17-/m0/s1
• InChIKey: SGVNJFZPBKZUDH-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-[2-({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamido]butanoic acid

Database IDs

• PubChem SID: 164250996
• PubChem CID: 1798681

CALCULATED PROPERTIES

• Acid pKa: 3.4588778
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6126852
• LogD (pH = 7.4): -0.74340785
• Log P: 2.6438572
• Molar Refractivity: 96.8685 cm^3
• Polarizability: 37.612766 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