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

• ChemBase ID: 213397
• Molecular Formular: C28H36N2O7
• Molecular Mass: 512.59464
• Monoisotopic Mass: 512.2522515
• SMILES: c12c(c(c(c(=O)o1)CCC(=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)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)C
• InChI: InChI=1S/C28H36N2O7/c1-7-14(2)24(27(34)29-12-8-9-23(32)33)30-22(31)11-10-19-16(4)21-13-20-15(3)18(6)36-25(20)17(5)26(21)37-28(19)35/h13-14,24H,7-12H2,1-6H3,(H,29,34)(H,30,31)(H,32,33)/t14-,24+/m1/s1
• InChIKey: DYAPEIDAAZHMCK-SHACYNPGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269307
• PubChem CID: 16405023

CALCULATED PROPERTIES

• Acid pKa: 4.220643
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.3494828
• LogD (pH = 7.4): 0.629346
• Log P: 3.6486633
• Molar Refractivity: 138.2802 cm^3
• Polarizability: 54.102673 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds