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

• ChemBase ID: 192547
• Molecular Formular: C20H23NO6S
• Molecular Mass: 405.46472
• Monoisotopic Mass: 405.12460846
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)N[C@H](C(=O)O)CCSC)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C20H23NO6S/c1-11-8-15(26-10-17(22)21-14(19(23)24)6-7-28-2)18-12-4-3-5-13(12)20(25)27-16(18)9-11/h8-9,14H,3-7,10H2,1-2H3,(H,21,22)(H,23,24)/t14-/m0/s1
• InChIKey: SRRXPZYHRDSIMQ-AWEZNQCLSA-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)acetamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164248457
• PubChem CID: 1776763

CALCULATED PROPERTIES

• Acid pKa: 3.2469115
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.17467915
• LogD (pH = 7.4): -1.0290262
• Log P: 2.4077902
• Molar Refractivity: 104.9616 cm^3
• Polarizability: 40.677948 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