(2S)-2-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-3-phenylpropanoic acid

• ChemBase ID: 201646
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C22H21NO6/c1-13-16-8-7-15(24)12-19(16)29-22(28)17(13)9-10-20(25)23-18(21(26)27)11-14-5-3-2-4-6-14/h2-8,12,18,24H,9-11H2,1H3,(H,23,25)(H,26,27)/t18-/m0/s1
• InChIKey: DJSBYOCVGPTSDU-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164257556
• PubChem CID: 6851215

CALCULATED PROPERTIES

• Acid pKa: 3.6117287
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.97713435
• LogD (pH = 7.4): -0.6268311
• Log P: 2.8634424
• Molar Refractivity: 104.9524 cm^3
• Polarizability: 40.53932 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds