(2S,3S)-3-methyl-2-{2-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]acetamido}pentanoic acid

• ChemBase ID: 204024
• Molecular Formular: C22H26N2O7
• Molecular Mass: 430.45104
• Monoisotopic Mass: 430.17400118
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NCC(=O)N[C@H](C(=O)O)[C@H](CC)C)cc3)CCC2
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)CNC(=O)COc1ccc2c(c1)oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C22H26N2O7/c1-3-12(2)20(21(27)28)24-18(25)10-23-19(26)11-30-13-7-8-15-14-5-4-6-16(14)22(29)31-17(15)9-13/h7-9,12,20H,3-6,10-11H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)/t12-,20-/m0/s1
• InChIKey: BTUGPQDIGOMNHI-YUNKPMOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-methyl-2-{2-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]acetamido}pentanoic acid
• IUPAC Traditional name: (2S,3S)-3-methyl-2-{2-[2-({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamido]acetamido}pentanoic acid

Database IDs

• PubChem SID: 164259934
• PubChem CID: 1767560

CALCULATED PROPERTIES

• Acid pKa: 3.6797175
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.34867898
• LogD (pH = 7.4): -1.8438189
• Log P: 1.4697212
• Molar Refractivity: 109.2318 cm^3
• Polarizability: 42.623287 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