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

• ChemBase ID: 194723
• Molecular Formular: C20H23NO6S
• Molecular Mass: 405.46472
• Monoisotopic Mass: 405.12460846
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)CCSC)CCC3
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C20H23NO6S/c1-11-16(26-10-17(22)21-15(19(23)24)8-9-28-2)7-6-13-12-4-3-5-14(12)20(25)27-18(11)13/h6-7,15H,3-5,8-10H2,1-2H3,(H,21,22)(H,23,24)/t15-/m0/s1
• InChIKey: UUKASYBOHBOLLK-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250633
• PubChem CID: 1748458

CALCULATED PROPERTIES

• Acid pKa: 3.4522643
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.37027362
• LogD (pH = 7.4): -0.98131084
• Log P: 2.4077902
• Molar Refractivity: 104.9616 cm^3
• Polarizability: 40.677876 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds