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

• ChemBase ID: 191375
• Molecular Formular: C21H25NO6S
• Molecular Mass: 419.4913
• Monoisotopic Mass: 419.14025853
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(C(=O)N[C@H](C(=O)O)CCSC)C)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)C(Oc1cc(C)cc2c1c1CCCc1c(=O)o2)C
• InChI: InChI=1S/C21H25NO6S/c1-11-9-16(18-13-5-4-6-14(13)21(26)28-17(18)10-11)27-12(2)19(23)22-15(20(24)25)7-8-29-3/h9-10,12,15H,4-8H2,1-3H3,(H,22,23)(H,24,25)/t12?,15-/m0/s1
• InChIKey: VAUGZIRBCJRMHN-CVRLYYSRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247285
• PubChem CID: 16397651

CALCULATED PROPERTIES

• Acid pKa: 3.3176844
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.81049484
• LogD (pH = 7.4): -0.44574127
• Log P: 2.9765546
• Molar Refractivity: 109.4555 cm^3
• Polarizability: 42.50956 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds