(2S)-2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)propanamido]-3-phenylpropanoic acid

• ChemBase ID: 199701
• Molecular Formular: C25H25NO6
• Molecular Mass: 435.4691
• Monoisotopic Mass: 435.16818753
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)Cc1ccccc1)C)CCC3
• Canonical SMILES: O=C(C(Oc1ccc2c(c1C)oc(=O)c1c2CCC1)C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C25H25NO6/c1-14-21(12-11-18-17-9-6-10-19(17)25(30)32-22(14)18)31-15(2)23(27)26-20(24(28)29)13-16-7-4-3-5-8-16/h3-5,7-8,11-12,15,20H,6,9-10,13H2,1-2H3,(H,26,27)(H,28,29)/t15?,20-/m0/s1
• InChIKey: UUORCTDTBMEDJK-MBABXSBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)propanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[2-({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)propanamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164255611
• PubChem CID: 16399459

CALCULATED PROPERTIES

• Acid pKa: 3.573422
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0604653
• LogD (pH = 7.4): 0.62932056
• Log P: 3.9814525
• Molar Refractivity: 116.9858 cm^3
• Polarizability: 45.32209 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