(2R)-3-(methylsulfanyl)-2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid

• ChemBase ID: 203029
• Molecular Formular: C21H23NO6S
• Molecular Mass: 417.47542
• Monoisotopic Mass: 417.12460846
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C21H23NO6S/c1-10-12(3)27-17-8-18-15(7-14(10)17)11(2)13(21(26)28-18)5-6-19(23)22-16(9-29-4)20(24)25/h7-8,16H,5-6,9H2,1-4H3,(H,22,23)(H,24,25)/t16-/m0/s1
• InChIKey: GDAQWLSZIWQPJL-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(methylsulfanyl)-2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid
• IUPAC Traditional name: (2R)-3-(methylsulfanyl)-2-(3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)propanoic acid

Database IDs

• PubChem SID: 164258939
• PubChem CID: 1765561

CALCULATED PROPERTIES

• Acid pKa: 3.4177976
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.74778074
• LogD (pH = 7.4): -0.58000547
• Log P: 2.8183486
• Molar Refractivity: 109.7618 cm^3
• Polarizability: 43.14073 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds