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

• ChemBase ID: 204828
• 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)CSC)cc3)CCCC2
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C19H21NO6S/c1-27-10-15(18(22)23)20-17(21)9-25-11-6-7-13-12-4-2-3-5-14(12)19(24)26-16(13)8-11/h6-8,15H,2-5,9-10H2,1H3,(H,20,21)(H,22,23)/t15-/m0/s1
• InChIKey: SSNKJOWYWDOWFC-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260738
• PubChem CID: 1770530

CALCULATED PROPERTIES

• Acid pKa: 3.2284863
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.12742089
• LogD (pH = 7.4): -1.3172284
• Log P: 2.1230705
• Molar Refractivity: 99.81 cm^3
• Polarizability: 38.919697 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds