(2S,3R)-3-methyl-2-[2-(2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]pentanoic acid

• ChemBase ID: 207679
• Molecular Formular: C24H28N2O7
• Molecular Mass: 456.48832
• Monoisotopic Mass: 456.18965125
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)C
• InChI: InChI=1S/C24H28N2O7/c1-6-11(2)22(23(29)30)26-21(28)10-25-20(27)8-17-13(4)16-7-15-12(3)14(5)32-18(15)9-19(16)33-24(17)31/h7,9,11,22H,6,8,10H2,1-5H3,(H,25,27)(H,26,28)(H,29,30)/t11-,22+/m1/s1
• InChIKey: PEBXWDNMPRUNCE-XFNZEKPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-methyl-2-[2-(2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]pentanoic acid
• IUPAC Traditional name: (2S,3R)-3-methyl-2-[2-(2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)acetamido]pentanoic acid

Database IDs

• PubChem SID: 164263589
• PubChem CID: 1780564

CALCULATED PROPERTIES

• Acid pKa: 3.8737926
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5340337
• LogD (pH = 7.4): -1.0619373
• Log P: 2.1649995
• Molar Refractivity: 119.1836 cm^3
• Polarizability: 46.8351 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds