4-[(2S,3R)-3-methyl-2-[2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]pentanamido]butanoic acid

• ChemBase ID: 214780
• Molecular Formular: C29H37N3O8
• Molecular Mass: 555.61938
• Monoisotopic Mass: 555.25806516
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)N[C@H](C(=O)NCCCC(=O)O)[C@@H](CC)C)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)NCCCC(=O)O)NC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)C
• InChI: InChI=1S/C29H37N3O8/c1-7-14(2)25(28(37)30-10-8-9-24(35)36)32-23(34)13-31-22(33)12-21-16(4)20-11-19-15(3)18(6)39-26(19)17(5)27(20)40-29(21)38/h11,14,25H,7-10,12-13H2,1-6H3,(H,30,37)(H,31,33)(H,32,34)(H,35,36)/t14-,25+/m1/s1
• InChIKey: JGKATYOGDQRRHS-PWECECGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S,3R)-3-methyl-2-[2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]pentanamido]butanoic acid
• IUPAC Traditional name: 4-[(2S,3R)-3-methyl-2-[2-(2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)acetamido]pentanamido]butanoic acid

Database IDs

• PubChem SID: 164270690
• PubChem CID: 16405458

CALCULATED PROPERTIES

• Acid pKa: 4.220631
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.7996314
• LogD (pH = 7.4): -0.92050993
• Log P: 2.0988114
• Molar Refractivity: 146.4827 cm^3
• Polarizability: 57.191532 Å^3
• Polar Surface Area: 164.04 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds