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

• ChemBase ID: 223611
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N[C@H](C(=O)O)CC(C)C)C(=O)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)CCn1cc(c2c1cccc2)C(=O)C)C
• InChI: InChI=1S/C19H24N2O4/c1-12(2)10-16(19(24)25)20-18(23)8-9-21-11-15(13(3)22)14-6-4-5-7-17(14)21/h4-7,11-12,16H,8-10H2,1-3H3,(H,20,23)(H,24,25)/t16-/m0/s1
• InChIKey: DLRUNVXFGVLQAI-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279521
• PubChem CID: 49652359

CALCULATED PROPERTIES

• Acid pKa: 4.003129
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.77943987
• LogD (pH = 7.4): -0.8713543
• Log P: 2.2859187
• Molar Refractivity: 94.199 cm^3
• Polarizability: 37.56402 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds