(2S)-3-(1H-indol-3-yl)-2-[2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)acetamido]propanoic acid

• ChemBase ID: 221579
• Molecular Formular: C21H19N3O4
• Molecular Mass: 377.39326
• Monoisotopic Mass: 377.1375561
• SMILES: N1(C(=O)c2c(C1)cccc2)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CN1Cc2c(C1=O)cccc2)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H19N3O4/c25-19(12-24-11-13-5-1-2-7-16(13)20(24)26)23-18(21(27)28)9-14-10-22-17-8-4-3-6-15(14)17/h1-8,10,18,22H,9,11-12H2,(H,23,25)(H,27,28)/t18-/m0/s1
• InChIKey: GUPDNGGAZSGPES-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-[2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)acetamido]propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-[2-(1-oxo-3H-isoindol-2-yl)acetamido]propanoic acid

Database IDs

• PubChem SID: 164277489
• PubChem CID: 29147726

CALCULATED PROPERTIES

• Acid pKa: 3.7048705
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.07508533
• LogD (pH = 7.4): -1.5844873
• Log P: 1.7190182
• Molar Refractivity: 102.5719 cm^3
• Polarizability: 39.99181 Å^3
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds