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

• ChemBase ID: 190819
• Molecular Formular: C20H23NO6S
• Molecular Mass: 405.46472
• Monoisotopic Mass: 405.12460846
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@H](C(=O)O)CCSC)cc3)CCCC2
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C20H23NO6S/c1-28-9-8-16(19(23)24)21-18(22)11-26-12-6-7-14-13-4-2-3-5-15(13)20(25)27-17(14)10-12/h6-7,10,16H,2-5,8-9,11H2,1H3,(H,21,22)(H,23,24)/t16-/m0/s1
• InChIKey: GGTNEIBZBJFSHM-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246729
• PubChem CID: 1755595

CALCULATED PROPERTIES

• Acid pKa: 3.3304825
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.18504824
• LogD (pH = 7.4): -1.0805279
• Log P: 2.3389375
• Molar Refractivity: 104.5214 cm^3
• Polarizability: 40.749912 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