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

• ChemBase ID: 224814
• 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)OC)CCSC)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C24H29NO6S/c1-12-15(4)30-21-14(3)22-18(11-17(12)21)13(2)16(23(27)31-22)7-8-20(26)25-19(9-10-32-6)24(28)29-5/h11,19H,7-10H2,1-6H3,(H,25,26)/t19-/m0/s1
• InChIKey: IICOPNMUPRJJPV-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280724
• PubChem CID: 52905340

CALCULATED PROPERTIES

• Acid pKa: 12.027234
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6935308
• LogD (pH = 7.4): 3.6935222
• Log P: 3.6935313
• Molar Refractivity: 124.2835 cm^3
• Polarizability: 48.826225 Å^3
• Polar Surface Area: 94.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds