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

• ChemBase ID: 182178
• Molecular Formular: C18H21NO6S
• Molecular Mass: 379.42744
• Monoisotopic Mass: 379.1089584
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)N[C@@H](C(=O)O)CCSC)C)C
• Canonical SMILES: CSCC[C@H](C(=O)O)NC(=O)C(Oc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C18H21NO6S/c1-10-8-16(20)25-15-9-12(4-5-13(10)15)24-11(2)17(21)19-14(18(22)23)6-7-26-3/h4-5,8-9,11,14H,6-7H2,1-3H3,(H,19,21)(H,22,23)/t11?,14-/m1/s1
• InChIKey: HKXRIUZWKMXSHZ-SBXXRYSUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238088
• PubChem CID: 16395379

CALCULATED PROPERTIES

• Acid pKa: 3.4141366
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.01269015
• LogD (pH = 7.4): -1.3125601
• Log P: 2.0867398
• Molar Refractivity: 97.2584 cm^3
• Polarizability: 37.80314 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds