(2S)-2-[2-(3-acetyl-1H-indol-1-yl)acetamido]-3-phenylpropanoic acid

• ChemBase ID: 222782
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: n1(cc(c2c1cccc2)C(=O)C)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(Cn1cc(c2c1cccc2)C(=O)C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C21H20N2O4/c1-14(24)17-12-23(19-10-6-5-9-16(17)19)13-20(25)22-18(21(26)27)11-15-7-3-2-4-8-15/h2-10,12,18H,11,13H2,1H3,(H,22,25)(H,26,27)/t18-/m0/s1
• InChIKey: LWMVLYKZVQOGNL-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(3-acetyl-1H-indol-1-yl)acetamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[2-(3-acetylindol-1-yl)acetamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164278692
• PubChem CID: 45490469

CALCULATED PROPERTIES

• Acid pKa: 3.7915177
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.74073356
• LogD (pH = 7.4): -0.81513536
• Log P: 2.451122
• Molar Refractivity: 100.445 cm^3
• Polarizability: 39.790028 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds