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

• ChemBase ID: 205917
• Molecular Formular: C29H30N2O7
• Molecular Mass: 518.5577
• Monoisotopic Mass: 518.20530131
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C)c2)C)c1ccccc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C29H30N2O7/c1-15(2)27(28(34)35)31-25(33)14-30-24(32)11-10-19-16(3)20-12-21-23(13-22(20)38-29(19)36)37-17(4)26(21)18-8-6-5-7-9-18/h5-9,12-13,15,27H,10-11,14H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/t27-/m0/s1
• InChIKey: SNUKEIHLBSZMEJ-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261827
• PubChem CID: 1775349

CALCULATED PROPERTIES

• Acid pKa: 3.9121304
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7047944
• LogD (pH = 7.4): 0.091517806
• Log P: 3.2988033
• Molar Refractivity: 139.2786 cm^3
• Polarizability: 55.97055 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds