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

• ChemBase ID: 206113
• Molecular Formular: C24H28N2O7
• Molecular Mass: 456.48832
• Monoisotopic Mass: 456.18965125
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C24H28N2O7/c1-11(2)20(23(29)30)26-19(28)9-25-18(27)7-6-15-13(4)17-8-16-12(3)10-32-21(16)14(5)22(17)33-24(15)31/h8,10-11,20H,6-7,9H2,1-5H3,(H,25,27)(H,26,28)(H,29,30)/t20-/m0/s1
• InChIKey: XROISRWEYGJPSC-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262023
• PubChem CID: 1806831

CALCULATED PROPERTIES

• Acid pKa: 3.9121304
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.88485044
• LogD (pH = 7.4): -0.7284267
• Log P: 2.4788594
• Molar Refractivity: 119.0751 cm^3
• Polarizability: 46.837738 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