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

• ChemBase ID: 190365
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)N[C@H](C(=O)O)Cc1ccccc1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(C(=O)N[C@H](C(=O)O)Cc1ccccc1)C
• InChI: InChI=1S/C23H23NO6/c1-3-16-12-21(25)30-20-13-17(9-10-18(16)20)29-14(2)22(26)24-19(23(27)28)11-15-7-5-4-6-8-15/h4-10,12-14,19H,3,11H2,1-2H3,(H,24,26)(H,27,28)/t14?,19-/m0/s1
• InChIKey: VGHXGZSHHJPAEB-PKDNWHCCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246275
• PubChem CID: 16397509

CALCULATED PROPERTIES

• Acid pKa: 3.4752617
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5207617
• LogD (pH = 7.4): 0.15357818
• Log P: 3.5362065
• Molar Refractivity: 109.3897 cm^3
• Polarizability: 42.444122 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