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

• ChemBase ID: 223735
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: n1(c(cc2c1cccc2)C)CC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)Cn1c(C)cc2c1cccc2)C
• InChI: InChI=1S/C17H22N2O3/c1-4-11(2)16(17(21)22)18-15(20)10-19-12(3)9-13-7-5-6-8-14(13)19/h5-9,11,16H,4,10H2,1-3H3,(H,18,20)(H,21,22)/t11-,16+/m1/s1
• InChIKey: FXZLRQWWFUJTSX-BZNIZROVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279645
• PubChem CID: 49652452

CALCULATED PROPERTIES

• Acid pKa: 4.2589893
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5057487
• LogD (pH = 7.4): -0.22369231
• Log P: 2.7687733
• Molar Refractivity: 84.1695 cm^3
• Polarizability: 33.739193 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