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

• ChemBase ID: 205949
• Molecular Formular: C31H27NO6
• Molecular Mass: 509.54918
• Monoisotopic Mass: 509.18383759
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)Cc1ccccc1)C)c2)C)c1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C31H27NO6/c1-18-22(13-14-28(33)32-25(30(34)35)15-20-9-5-3-6-10-20)31(36)38-26-17-27-24(16-23(18)26)29(19(2)37-27)21-11-7-4-8-12-21/h3-12,16-17,25H,13-15H2,1-2H3,(H,32,33)(H,34,35)/t25-/m0/s1
• InChIKey: CODBCTAUARWOKF-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261859
• PubChem CID: 1806239

CALCULATED PROPERTIES

• Acid pKa: 3.5547469
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.233917
• LogD (pH = 7.4): 1.8146108
• Log P: 5.172918
• Molar Refractivity: 142.0985 cm^3
• Polarizability: 56.99895 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds