(2S)-4-(methylsulfanyl)-2-[2-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]butanoic acid

• ChemBase ID: 204632
• Molecular Formular: C20H19NO6S
• Molecular Mass: 401.43296
• Monoisotopic Mass: 401.09330833
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OCC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c1c2cccc1
• InChI: InChI=1S/C20H19NO6S/c1-28-9-8-16(19(23)24)21-18(22)11-26-12-6-7-14-13-4-2-3-5-15(13)20(25)27-17(14)10-12/h2-7,10,16H,8-9,11H2,1H3,(H,21,22)(H,23,24)/t16-/m0/s1
• InChIKey: HNXLGVMVYWXMQD-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(methylsulfanyl)-2-[2-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]butanoic acid
• IUPAC Traditional name: (2S)-4-(methylsulfanyl)-2-[2-({6-oxobenzo[c]chromen-3-yl}oxy)acetamido]butanoic acid

Database IDs

• PubChem SID: 164260542
• PubChem CID: 1769231

CALCULATED PROPERTIES

• Acid pKa: 3.471956
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.34192985
• LogD (pH = 7.4): -1.0230248
• Log P: 2.360549
• Molar Refractivity: 103.873 cm^3
• Polarizability: 41.47114 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