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

• ChemBase ID: 202209
• Molecular Formular: C23H31NO6
• Molecular Mass: 417.49534
• Monoisotopic Mass: 417.21513772
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)C)C)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OC(C(=O)N[C@H](C(=O)O)C)C
• InChI: InChI=1S/C23H31NO6/c1-6-7-8-9-10-18-13(2)17-11-12-19(14(3)20(17)30-23(18)28)29-16(5)21(25)24-15(4)22(26)27/h11-12,15-16H,6-10H2,1-5H3,(H,24,25)(H,26,27)/t15-,16?/m0/s1
• InChIKey: OBMAGMUWXPNRSR-VYRBHSGPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258119
• PubChem CID: 16400021

CALCULATED PROPERTIES

• Acid pKa: 3.3812995
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4616814
• LogD (pH = 7.4): 1.159559
• Log P: 4.5671268
• Molar Refractivity: 112.573 cm^3
• Polarizability: 43.83044 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds