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

• ChemBase ID: 195432
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)N[C@H](C(=O)O)Cc1ccccc1)C)cc2)C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c(c2C)C)C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C23H23NO6/c1-13-14(2)23(28)30-20-12-17(9-10-18(13)20)29-15(3)21(25)24-19(22(26)27)11-16-7-5-4-6-8-16/h4-10,12,15,19H,11H2,1-3H3,(H,24,25)(H,26,27)/t15?,19-/m0/s1
• InChIKey: POMATNVBANMBGM-FUBQLUNQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251342
• PubChem CID: 16398579

CALCULATED PROPERTIES

• Acid pKa: 3.4743528
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4708709
• LogD (pH = 7.4): 0.104299486
• Log P: 3.4871883
• Molar Refractivity: 109.1458 cm^3
• Polarizability: 42.444008 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