(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 200369
• Molecular Formular: C25H24N2O6
• Molecular Mass: 448.46786
• Monoisotopic Mass: 448.1634365
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C25H24N2O6/c1-13-16-7-9-21(28)14(2)23(16)33-25(32)17(13)8-10-22(29)27-20(24(30)31)11-15-12-26-19-6-4-3-5-18(15)19/h3-7,9,12,20,26,28H,8,10-11H2,1-2H3,(H,27,29)(H,30,31)/t20-/m0/s1
• InChIKey: WOWPBVQNTGJSIH-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164256279
• PubChem CID: 6851187

CALCULATED PROPERTIES

• Acid pKa: 3.7349386
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.7097597
• LogD (pH = 7.4): 0.123996116
• Log P: 3.4756258
• Molar Refractivity: 121.0801 cm^3
• Polarizability: 47.47814 Å^3
• Polar Surface Area: 128.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds