(2S)-4-(methylsulfanyl)-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}butanoic acid

• ChemBase ID: 201097
• Molecular Formular: C20H25NO6S
• Molecular Mass: 407.4806
• Monoisotopic Mass: 407.14025853
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)CCSC)C)C)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)C(Oc1ccc2c(c1C)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C20H25NO6S/c1-10-11(2)20(25)27-17-12(3)16(7-6-14(10)17)26-13(4)18(22)21-15(19(23)24)8-9-28-5/h6-7,13,15H,8-9H2,1-5H3,(H,21,22)(H,23,24)/t13?,15-/m0/s1
• InChIKey: DIZVZIUONBZKTN-WUJWULDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(methylsulfanyl)-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}butanoic acid
• IUPAC Traditional name: (2S)-4-(methylsulfanyl)-2-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]propanamido}butanoic acid

Database IDs

• PubChem SID: 164257007
• PubChem CID: 16399780

CALCULATED PROPERTIES

• Log P: 2.9957118
• Molar Refractivity: 106.6567 cm^3
• Polarizability: 41.393642 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 3.5250049
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0280892
• LogD (pH = 7.4): -0.3720553

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds