(2S)-2-{2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-methylbutanoic acid

• ChemBase ID: 197788
• 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)C)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(C(=O)N[C@H](C(=O)O)C(C)C)C
• InChI: InChI=1S/C19H23NO6/c1-5-12-8-16(21)26-15-9-13(6-7-14(12)15)25-11(4)18(22)20-17(10(2)3)19(23)24/h6-11,17H,5H2,1-4H3,(H,20,22)(H,23,24)/t11?,17-/m0/s1
• InChIKey: VCCHESGIJUNSBM-KLLZUTDZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253698
• PubChem CID: 16399037

CALCULATED PROPERTIES

• Acid pKa: 3.4161851
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6952864
• LogD (pH = 7.4): -0.6313936
• Log P: 2.7673755
• Molar Refractivity: 93.7663 cm^3
• Polarizability: 36.5688 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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