(2S,3S)-3-methyl-2-{2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]acetamido}pentanoic acid

• ChemBase ID: 205053
• Molecular Formular: C24H30N2O7
• Molecular Mass: 458.5042
• Monoisotopic Mass: 458.20530131
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCC(=O)NCC(=O)N[C@H](C(=O)O)[C@H](CC)C)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)CNC(=O)COc1cc(C)cc2c1c1CCCCc1c(=O)o2)C
• InChI: InChI=1S/C24H30N2O7/c1-4-14(3)22(23(29)30)26-19(27)11-25-20(28)12-32-17-9-13(2)10-18-21(17)15-7-5-6-8-16(15)24(31)33-18/h9-10,14,22H,4-8,11-12H2,1-3H3,(H,25,28)(H,26,27)(H,29,30)/t14-,22-/m0/s1
• InChIKey: MYSBCETWPNTPLT-FPTDNZKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-methyl-2-{2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]acetamido}pentanoic acid
• IUPAC Traditional name: (2S,3S)-3-methyl-2-{2-[2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]acetamido}pentanoic acid

Database IDs

• PubChem SID: 164260963
• PubChem CID: 1771771

CALCULATED PROPERTIES

• Acid pKa: 3.67239
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.6022333
• LogD (pH = 7.4): -0.8886804
• Log P: 2.4277112
• Molar Refractivity: 118.874 cm^3
• Polarizability: 46.21091 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds