(2S,3R)-2-[2-(1H-indol-1-yl)acetamido]-3-methylpentanoic acid

• ChemBase ID: 222804
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: n1(ccc2c1cccc2)CC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)Cn1ccc2c1cccc2)C
• InChI: InChI=1S/C16H20N2O3/c1-3-11(2)15(16(20)21)17-14(19)10-18-9-8-12-6-4-5-7-13(12)18/h4-9,11,15H,3,10H2,1-2H3,(H,17,19)(H,20,21)/t11-,15+/m1/s1
• InChIKey: BKRGJRDPSWISLS-ABAIWWIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-[2-(1H-indol-1-yl)acetamido]-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3R)-2-[2-(indol-1-yl)acetamido]-3-methylpentanoic acid

Database IDs

• PubChem SID: 164278714
• PubChem CID: 45490486

CALCULATED PROPERTIES

• Acid pKa: 4.212615
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2624581
• LogD (pH = 7.4): -0.45562136
• Log P: 2.569212
• Molar Refractivity: 79.0198 cm^3
• Polarizability: 31.976612 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds