(2S)-3-phenyl-2-[2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanamido]propanoic acid

• ChemBase ID: 215468
• Molecular Formular: C31H34N2O7
• Molecular Mass: 546.61086
• Monoisotopic Mass: 546.23660144
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)N[C@H](C(=O)O)Cc1ccccc1)CCC)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: CCCC(C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C31H34N2O7/c1-6-10-24(29(35)33-25(30(36)37)13-20-11-8-7-9-12-20)32-26(34)15-23-17(3)22-14-21-16(2)19(5)39-27(21)18(4)28(22)40-31(23)38/h7-9,11-12,14,24-25H,6,10,13,15H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/t24?,25-/m0/s1
• InChIKey: WEZQHZWQIIMTES-BBMPLOMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-[2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanamido]propanoic acid
• IUPAC Traditional name: (2S)-3-phenyl-2-[2-(2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)pentanamido]propanoic acid

Database IDs

• PubChem SID: 164271378
• PubChem CID: 16406050

CALCULATED PROPERTIES

• Polarizability: 58.15665 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• Acid pKa: 3.9601877
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.990797
• LogD (pH = 7.4): 1.3570759
• Log P: 4.5385385
• Molar Refractivity: 148.8661 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds