(2S)-2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]propanoic acid

• ChemBase ID: 200036
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C17H19NO6/c1-9-12-5-4-11(23-3)8-14(12)24-17(22)13(9)6-7-15(19)18-10(2)16(20)21/h4-5,8,10H,6-7H2,1-3H3,(H,18,19)(H,20,21)/t10-/m0/s1
• InChIKey: SDSWYPQQXDOHLP-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamido]propanoic acid

Database IDs

• PubChem SID: 164255946
• PubChem CID: 5417171

CALCULATED PROPERTIES

• Acid pKa: 3.4248233
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7108305
• LogD (pH = 7.4): -2.0435019
• Log P: 1.35301
• Molar Refractivity: 84.8157 cm^3
• Polarizability: 32.90919 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds