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

• ChemBase ID: 198395
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)N[C@H](C(=O)O)C)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OC(C(=O)N[C@H](C(=O)O)C)C
• InChI: InChI=1S/C19H23NO6/c1-4-5-6-13-9-17(21)26-16-10-14(7-8-15(13)16)25-12(3)18(22)20-11(2)19(23)24/h7-12H,4-6H2,1-3H3,(H,20,22)(H,23,24)/t11-,12?/m0/s1
• InChIKey: NGTMPSSETFGIGO-PXYINDEMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254305
• PubChem CID: 16399169

CALCULATED PROPERTIES

• Acid pKa: 3.2394605
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.52887386
• LogD (pH = 7.4): -0.66922086
• Log P: 2.7690175
• Molar Refractivity: 93.9727 cm^3
• Polarizability: 36.56879 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds