(2S)-2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 195756
• Molecular Formular: C25H24N2O6
• Molecular Mass: 448.46786
• Monoisotopic Mass: 448.1634365
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)N[C@H](C(=O)O)Cc1c[nH]c3c1cccc3)C)cc2)C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c(c2C)C)C)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H24N2O6/c1-13-14(2)25(31)33-22-11-17(8-9-18(13)22)32-15(3)23(28)27-21(24(29)30)10-16-12-26-20-7-5-4-6-19(16)20/h4-9,11-12,15,21,26H,10H2,1-3H3,(H,27,28)(H,29,30)/t15?,21-/m0/s1
• InChIKey: KKNOFXFXJSMTPD-FXMQYSIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]propanamido}-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164251666
• PubChem CID: 16398645

CALCULATED PROPERTIES

• Acid pKa: 3.5929525
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.683795
• LogD (pH = 7.4): 0.24046345
• Log P: 3.5859504
• Molar Refractivity: 120.2323 cm^3
• Polarizability: 47.622612 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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