(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]propanoic acid

• ChemBase ID: 199541
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C17H19NO6/c1-8-11-4-6-13(19)9(2)15(11)24-17(23)12(8)5-7-14(20)18-10(3)16(21)22/h4,6,10,19H,5,7H2,1-3H3,(H,18,20)(H,21,22)/t10-/m0/s1
• InChIKey: WHXLFNDHQHGOGO-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]propanoic acid

Database IDs

• PubChem SID: 164255451
• PubChem CID: 5417153

CALCULATED PROPERTIES

• Acid pKa: 3.4582338
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.31208438
• LogD (pH = 7.4): -1.7274827
• Log P: 1.7205373
• Molar Refractivity: 85.3746 cm^3
• Polarizability: 32.769493 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds