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

• ChemBase ID: 198212
• Molecular Formular: C19H21NO6S
• Molecular Mass: 391.43814
• Monoisotopic Mass: 391.1089584
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@H](C(=O)O)CCSC)cc3)CCC2
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C19H21NO6S/c1-27-8-7-15(18(22)23)20-17(21)10-25-11-5-6-13-12-3-2-4-14(12)19(24)26-16(13)9-11/h5-6,9,15H,2-4,7-8,10H2,1H3,(H,20,21)(H,22,23)/t15-/m0/s1
• InChIKey: FKULCHFCUPREKA-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254122
• PubChem CID: 1752712

CALCULATED PROPERTIES

• Acid pKa: 3.3304772
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.25952545
• LogD (pH = 7.4): -1.5250977
• Log P: 1.8943689
• Molar Refractivity: 99.9204 cm^3
• Polarizability: 38.919052 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds