(2S,3R)-3-methyl-2-[2-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]pentanoic acid

• ChemBase ID: 205785
• Molecular Formular: C25H30N2O7
• Molecular Mass: 470.5149
• Monoisotopic Mass: 470.20530131
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](CC)C)C)cc1c(c2C)occ1C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)C
• InChI: InChI=1S/C25H30N2O7/c1-6-12(2)21(24(30)31)27-20(29)10-26-19(28)8-7-16-14(4)18-9-17-13(3)11-33-22(17)15(5)23(18)34-25(16)32/h9,11-12,21H,6-8,10H2,1-5H3,(H,26,28)(H,27,29)(H,30,31)/t12-,21+/m1/s1
• InChIKey: INACHMLUBCPPPR-GTJPDFRWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-methyl-2-[2-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]pentanoic acid
• IUPAC Traditional name: (2S,3R)-3-methyl-2-[2-(3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)acetamido]pentanoic acid

Database IDs

• PubChem SID: 164261695
• PubChem CID: 1774888

CALCULATED PROPERTIES

• Acid pKa: 3.9785967
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3933837
• LogD (pH = 7.4): -0.24779305
• Log P: 2.923428
• Molar Refractivity: 123.6761 cm^3
• Polarizability: 48.67204 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds