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

• ChemBase ID: 204669
• Molecular Formular: C30H32N2O7
• Molecular Mass: 532.58428
• Monoisotopic Mass: 532.22095137
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](CC)C)C)c2)C)c1ccccc1
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)C
• InChI: InChI=1S/C30H32N2O7/c1-5-16(2)28(29(35)36)32-26(34)15-31-25(33)12-11-20-17(3)21-13-22-24(14-23(21)39-30(20)37)38-18(4)27(22)19-9-7-6-8-10-19/h6-10,13-14,16,28H,5,11-12,15H2,1-4H3,(H,31,33)(H,32,34)(H,35,36)/t16-,28+/m1/s1
• InChIKey: INGUIDALDNAVQZ-HJWYETAXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260579
• PubChem CID: 1769358

CALCULATED PROPERTIES

• Acid pKa: 3.9785967
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.2133276
• LogD (pH = 7.4): 0.57215136
• Log P: 3.743372
• Molar Refractivity: 143.8796 cm^3
• Polarizability: 57.811264 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