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

• ChemBase ID: 213631
• Molecular Formular: C28H29N3O7
• Molecular Mass: 519.54576
• Monoisotopic Mass: 519.20055028
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)N[C@H](C(=O)NCCC(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)NCCC(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H29N3O7/c1-15-18-8-9-23(37-3)16(2)26(18)38-28(36)20(15)13-24(32)31-22(27(35)29-11-10-25(33)34)12-17-14-30-21-7-5-4-6-19(17)21/h4-9,14,22,30H,10-13H2,1-3H3,(H,29,35)(H,31,32)(H,33,34)/t22-/m0/s1
• InChIKey: UWLDKWHVHYUHHI-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269541
• PubChem CID: 16405151

CALCULATED PROPERTIES

• Acid pKa: 4.2616267
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.048136
• LogD (pH = 7.4): -0.68191856
• Log P: 2.3086805
• Molar Refractivity: 138.4643 cm^3
• Polarizability: 54.299732 Å^3
• Polar Surface Area: 146.82 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds