(2S,3S)-3-methyl-2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)propanamido]pentanoic acid

• ChemBase ID: 194715
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(C(=O)N[C@H](C(=O)O)[C@H](CC)C)C)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)C(Oc1cc(C)cc2c1c1CCCc1c(=O)o2)C)C
• InChI: InChI=1S/C22H27NO6/c1-5-12(3)19(21(25)26)23-20(24)13(4)28-16-9-11(2)10-17-18(16)14-7-6-8-15(14)22(27)29-17/h9-10,12-13,19H,5-8H2,1-4H3,(H,23,24)(H,25,26)/t12-,13?,19-/m0/s1
• InChIKey: PVLOUJCJHGPYTH-MHCKHEEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-methyl-2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)propanamido]pentanoic acid
• IUPAC Traditional name: (2S,3S)-3-methyl-2-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)propanamido]pentanoic acid

Database IDs

• PubChem SID: 164250625
• PubChem CID: 16398379

CALCULATED PROPERTIES

• Acid pKa: 3.388399
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5585266
• LogD (pH = 7.4): 0.25137034
• Log P: 3.65719
• Molar Refractivity: 105.9634 cm^3
• Polarizability: 41.277256 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds