(2S)-3-phenyl-2-[2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)butanamido]propanoic acid

• ChemBase ID: 211815
• Molecular Formular: C30H32N2O7
• Molecular Mass: 532.58428
• Monoisotopic Mass: 532.22095137
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NC(C(=O)N[C@H](C(=O)O)Cc1ccccc1)CC
• Canonical SMILES: CCC(C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C30H32N2O7/c1-5-23(28(34)32-24(29(35)36)13-19-9-7-6-8-10-19)31-27(33)12-11-20-17(3)22-14-21-16(2)18(4)38-25(21)15-26(22)39-30(20)37/h6-10,14-15,23-24H,5,11-13H2,1-4H3,(H,31,33)(H,32,34)(H,35,36)/t23?,24-/m0/s1
• InChIKey: DUBZTDQBWNJMMM-CGAIIQECSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267725
• PubChem CID: 16404088

CALCULATED PROPERTIES

• Acid pKa: 3.994882
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.5107117
• LogD (pH = 7.4): 0.8631093
• Log P: 4.025117
• Molar Refractivity: 143.8249 cm^3
• Polarizability: 56.39302 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds