(2S,3R)-2-[2-(5-methoxy-1H-indol-1-yl)acetamido]-3-methylpentanoic acid

• ChemBase ID: 222706
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: n1(c2c(cc1)cc(cc2)OC)CC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)Cn1ccc2c1ccc(c2)OC)C
• InChI: InChI=1S/C17H22N2O4/c1-4-11(2)16(17(21)22)18-15(20)10-19-8-7-12-9-13(23-3)5-6-14(12)19/h5-9,11,16H,4,10H2,1-3H3,(H,18,20)(H,21,22)/t11-,16+/m1/s1
• InChIKey: OSMDYMQYNMGAOT-BZNIZROVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-[2-(5-methoxy-1H-indol-1-yl)acetamido]-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3R)-2-[2-(5-methoxyindol-1-yl)acetamido]-3-methylpentanoic acid

Database IDs

• PubChem SID: 164278616
• PubChem CID: 39378408

CALCULATED PROPERTIES

• Acid pKa: 4.053728
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.95356935
• LogD (pH = 7.4): -0.7159058
• Log P: 2.4115407
• Molar Refractivity: 85.483 cm^3
• Polarizability: 34.496372 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds