(2S)-2-[3-(1H-indol-1-yl)propanamido]-4-methylpentanoic acid

• ChemBase ID: 224004
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: n1(ccc2c1cccc2)CCC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C17H22N2O3/c1-12(2)11-14(17(21)22)18-16(20)8-10-19-9-7-13-5-3-4-6-15(13)19/h3-7,9,12,14H,8,10-11H2,1-2H3,(H,18,20)(H,21,22)/t14-/m0/s1
• InChIKey: ROABMWZHSDROKN-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(1H-indol-1-yl)propanamido]-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-[3-(indol-1-yl)propanamido]-4-methylpentanoic acid

Database IDs

• PubChem SID: 164279914
• PubChem CID: 49652657

CALCULATED PROPERTIES

• Acid pKa: 4.19166
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4016886
• LogD (pH = 7.4): -0.31084326
• Log P: 2.728271
• Molar Refractivity: 83.7962 cm^3
• Polarizability: 33.81937 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds