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

• ChemBase ID: 197771
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)C)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C17H19NO6/c1-8-9(2)17(22)24-15-10(3)13(6-5-12(8)15)23-7-14(19)18-11(4)16(20)21/h5-6,11H,7H2,1-4H3,(H,18,19)(H,20,21)/t11-/m0/s1
• InChIKey: BALNRFNYTPEZQJ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253681
• PubChem CID: 5417110

CALCULATED PROPERTIES

• Acid pKa: 3.2884767
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4182659
• LogD (pH = 7.4): -1.6529977
• Log P: 1.7755191
• Molar Refractivity: 85.0741 cm^3
• Polarizability: 32.837296 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds