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

• ChemBase ID: 193361
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(C(=O)N[C@H](C(=O)O)C(C)C)C)C
• Canonical SMILES: O=C(C(Oc1cc(C)cc2c1c1CCCc1c(=O)o2)C)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C21H25NO6/c1-10(2)18(20(24)25)22-19(23)12(4)27-15-8-11(3)9-16-17(15)13-6-5-7-14(13)21(26)28-16/h8-10,12,18H,5-7H2,1-4H3,(H,22,23)(H,24,25)/t12?,18-/m0/s1
• InChIKey: SKLQXKRCRNCBBG-ZJFPTPTDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249271
• PubChem CID: 16398071

CALCULATED PROPERTIES

• Acid pKa: 3.318068
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0469263
• LogD (pH = 7.4): -0.20959063
• Log P: 3.2126215
• Molar Refractivity: 101.3624 cm^3
• Polarizability: 39.444397 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds