(2S)-4-(ethylsulfanyl)-2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoic acid

• ChemBase ID: 202255
• Molecular Formular: C24H29NO6S
• Molecular Mass: 459.55516
• Monoisotopic Mass: 459.17155865
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)CCSCC)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: CCSCC[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C24H29NO6S/c1-6-32-10-9-19(23(27)28)25-20(26)8-7-16-13(3)18-11-17-12(2)15(5)30-21(17)14(4)22(18)31-24(16)29/h11,19H,6-10H2,1-5H3,(H,25,26)(H,27,28)/t19-/m0/s1
• InChIKey: BJESXFVKYMLCTH-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(ethylsulfanyl)-2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoic acid
• IUPAC Traditional name: (2S)-4-(ethylsulfanyl)-2-(3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)butanoic acid

Database IDs

• PubChem SID: 164258165
• PubChem CID: 1763605

CALCULATED PROPERTIES

• Acid pKa: 3.5848546
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.89067
• LogD (pH = 7.4): 0.45239118
• Log P: 3.800667
• Molar Refractivity: 124.3122 cm^3
• Polarizability: 48.57702 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds