2-[(2R)-2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-4-(methylsulfanyl)butanamido]acetic acid

• ChemBase ID: 214935
• Molecular Formular: C22H24N2O7S
• Molecular Mass: 460.50016
• Monoisotopic Mass: 460.13042212
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N[C@@H](C(=O)NCC(=O)O)CCSC
• Canonical SMILES: Cc1c(CC(=O)N[C@@H](C(=O)NCC(=O)O)CCSC)c(=O)oc2c1cc1c(C)coc1c2
• InChI: InChI=1S/C22H24N2O7S/c1-11-10-30-17-8-18-14(6-13(11)17)12(2)15(22(29)31-18)7-19(25)24-16(4-5-32-3)21(28)23-9-20(26)27/h6,8,10,16H,4-5,7,9H2,1-3H3,(H,23,28)(H,24,25)(H,26,27)/t16-/m1/s1
• InChIKey: OBSYMWQWEFTQEP-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R)-2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-4-(methylsulfanyl)butanamido]acetic acid
• IUPAC Traditional name: [(2R)-2-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)-4-(methylsulfanyl)butanamido]acetic acid

Database IDs

• PubChem SID: 164270845
• PubChem CID: 16405595

CALCULATED PROPERTIES

• Acid pKa: 3.817199
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.40078413
• LogD (pH = 7.4): -1.9696031
• Log P: 1.2848026
• Molar Refractivity: 117.526 cm^3
• Polarizability: 46.309788 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds