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

• ChemBase ID: 195675
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)N[C@H](C(=O)O)C)C)cc2)C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c(c2C)C)C)N[C@H](C(=O)O)C
• InChI: InChI=1S/C17H19NO6/c1-8-9(2)17(22)24-14-7-12(5-6-13(8)14)23-11(4)15(19)18-10(3)16(20)21/h5-7,10-11H,1-4H3,(H,18,19)(H,20,21)/t10-,11?/m0/s1
• InChIKey: RXBKJGSJHGUFCN-VUWPPUDQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251585
• PubChem CID: 16398627

CALCULATED PROPERTIES

• Acid pKa: 3.2384083
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4102744
• LogD (pH = 7.4): -1.6075755
• Log P: 1.830862
• Molar Refractivity: 84.5268 cm^3
• Polarizability: 32.90852 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds