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

• ChemBase ID: 188594
• Molecular Formular: C20H23NO6S
• Molecular Mass: 405.46472
• Monoisotopic Mass: 405.12460846
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)N[C@H](C(=O)O)CCSC)C)cc3)CCC2
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)C(Oc1ccc2c(c1)oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C20H23NO6S/c1-11(18(22)21-16(19(23)24)8-9-28-2)26-12-6-7-14-13-4-3-5-15(13)20(25)27-17(14)10-12/h6-7,10-11,16H,3-5,8-9H2,1-2H3,(H,21,22)(H,23,24)/t11?,16-/m0/s1
• InChIKey: PIUQWHRUBDAABM-NBFOKTCDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244504
• PubChem CID: 16397146

CALCULATED PROPERTIES

• Acid pKa: 3.410182
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.38529894
• LogD (pH = 7.4): -0.93718785
• Log P: 2.463133
• Molar Refractivity: 104.4143 cm^3
• Polarizability: 40.74976 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