(2S)-3-methyl-2-[2-(2-methyl-1H-indol-1-yl)acetamido]butanoic acid

• ChemBase ID: 223610
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: n1(c(cc2c1cccc2)C)CC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cn1c(C)cc2c1cccc2)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C16H20N2O3/c1-10(2)15(16(20)21)17-14(19)9-18-11(3)8-12-6-4-5-7-13(12)18/h4-8,10,15H,9H2,1-3H3,(H,17,19)(H,20,21)/t15-/m0/s1
• InChIKey: OZKSWVMWCHAJBU-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-[2-(2-methyl-1H-indol-1-yl)acetamido]butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-[2-(2-methylindol-1-yl)acetamido]butanoic acid

Database IDs

• PubChem SID: 164279520
• PubChem CID: 49652358

CALCULATED PROPERTIES

• Acid pKa: 4.2182837
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0228075
• LogD (pH = 7.4): -0.6967282
• Log P: 2.3242047
• Molar Refractivity: 79.5685 cm^3
• Polarizability: 31.897055 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds