2-[(2S)-4-(methylsulfanyl)-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanamido]acetic acid

• ChemBase ID: 212007
• Molecular Formular: C23H26N2O7S
• Molecular Mass: 474.52674
• Monoisotopic Mass: 474.14607218
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)NCC(=O)O)CCSC)C)cc1c(c2C)occ1C
• Canonical SMILES: CSCC[C@@H](C(=O)NCC(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C23H26N2O7S/c1-11-10-31-20-13(3)21-15(7-14(11)20)12(2)16(23(30)32-21)8-18(26)25-17(5-6-33-4)22(29)24-9-19(27)28/h7,10,17H,5-6,8-9H2,1-4H3,(H,24,29)(H,25,26)(H,27,28)/t17-/m0/s1
• InChIKey: ISZDCSVLQSKXHA-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-4-(methylsulfanyl)-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanamido]acetic acid
• IUPAC Traditional name: [(2S)-4-(methylsulfanyl)-2-(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)butanamido]acetic acid

Database IDs

• PubChem SID: 164267917
• PubChem CID: 16404200

CALCULATED PROPERTIES

• Acid pKa: 3.817199
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.11263726
• LogD (pH = 7.4): -1.4561807
• Log P: 1.798224
• Molar Refractivity: 122.5672 cm^3
• Polarizability: 48.069393 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