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

• ChemBase ID: 205244
• Molecular Formular: C25H31NO6S
• Molecular Mass: 473.58174
• Monoisotopic Mass: 473.18720872
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)CCSC)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C25H31NO6S/c1-13-15(7-8-20(27)26-19(23(28)29)9-10-33-6)24(30)32-22-14(2)21-17(11-16(13)22)18(12-31-21)25(3,4)5/h11-12,19H,7-10H2,1-6H3,(H,26,27)(H,28,29)/t19-/m0/s1
• InChIKey: LALMIQJLZNYACA-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261154
• PubChem CID: 1772432

CALCULATED PROPERTIES

• Molar Refractivity: 127.9894 cm^3
• Polarizability: 50.48975 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 3.5188
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.406081
• LogD (pH = 7.4): 1.010014
• Log P: 4.3797107

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds