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

• ChemBase ID: 200481
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: Cc1c(CCC(=O)N[C@H](C(=O)O)C)c(=O)oc2c1ccc(c2C)OC
• InChI: InChI=1S/C18H21NO6/c1-9-12-5-7-14(24-4)10(2)16(12)25-18(23)13(9)6-8-15(20)19-11(3)17(21)22/h5,7,11H,6,8H2,1-4H3,(H,19,20)(H,21,22)/t11-/m0/s1
• InChIKey: QWOXRBMRTHAGTP-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256391
• PubChem CID: 908512

CALCULATED PROPERTIES

• Acid pKa: 3.4562707
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.16726282
• LogD (pH = 7.4): -1.5215642
• Log P: 1.8664314
• Molar Refractivity: 89.8569 cm^3
• Polarizability: 34.666798 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