(2S)-4-(methylsulfanyl)-2-{2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanamido}butanoic acid

• ChemBase ID: 192209
• Molecular Formular: C20H25NO6S
• Molecular Mass: 407.4806
• Monoisotopic Mass: 407.14025853
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)N[C@H](C(=O)O)CCSC)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(C(=O)N[C@H](C(=O)O)CCSC)C
• InChI: InChI=1S/C20H25NO6S/c1-4-5-13-10-18(22)27-17-11-14(6-7-15(13)17)26-12(2)19(23)21-16(20(24)25)8-9-28-3/h6-7,10-12,16H,4-5,8-9H2,1-3H3,(H,21,23)(H,24,25)/t12?,16-/m0/s1
• InChIKey: MKORPNYEWKCLCO-INSVYWFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(methylsulfanyl)-2-{2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanamido}butanoic acid
• IUPAC Traditional name: (2S)-4-(methylsulfanyl)-2-{2-[(2-oxo-4-propylchromen-7-yl)oxy]propanamido}butanoic acid

Database IDs

• PubChem SID: 164248119
• PubChem CID: 16397805

CALCULATED PROPERTIES

• Acid pKa: 3.4127822
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.90053123
• LogD (pH = 7.4): -0.4237733
• Log P: 2.9758773
• Molar Refractivity: 106.4604 cm^3
• Polarizability: 41.46607 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds