(2R)-2-(3-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 204678
• 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)CSC)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C24H29NO6S/c1-12-14(7-8-19(26)25-18(11-32-6)22(27)28)23(29)31-21-13(2)20-16(9-15(12)21)17(10-30-20)24(3,4)5/h9-10,18H,7-8,11H2,1-6H3,(H,25,26)(H,27,28)/t18-/m0/s1
• InChIKey: QPOQJLOJERTXOQ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(3-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)-3-(methylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-(3-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)-3-(methylsulfanyl)propanoic acid

Database IDs

• PubChem SID: 164260588
• PubChem CID: 1769382

CALCULATED PROPERTIES

• Acid pKa: 3.4330661
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1079009
• LogD (pH = 7.4): 0.76952034
• Log P: 4.1638436
• Molar Refractivity: 123.278 cm^3
• Polarizability: 48.65231 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds