2-[3-({[(tert-butoxy)carbonyl]amino}methyl)-5-chloro-1H-indol-2-yl]-4-methylpentanoic acid

• ChemBase ID: 71175
• Molecular Formular: C20H27ClN2O4
• Molecular Mass: 394.89238
• Monoisotopic Mass: 394.16593503
• SMILES: C(=O)(C(CC(C)C)c1[nH]c2c(c1CNC(=O)OC(C)(C)C)cc(cc2)Cl)O
• Canonical SMILES: CC(CC(c1[nH]c2c(c1CNC(=O)OC(C)(C)C)cc(cc2)Cl)C(=O)O)C
• InChI: InChI=1S/C20H27ClN2O4/c1-11(2)8-14(18(24)25)17-15(10-22-19(26)27-20(3,4)5)13-9-12(21)6-7-16(13)23-17/h6-7,9,11,14,23H,8,10H2,1-5H3,(H,22,26)(H,24,25)
• InChIKey: HTKKQHMZDZPFGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({[(tert-butoxy)carbonyl]amino}methyl)-5-chloro-1H-indol-2-yl]-4-methylpentanoic acid
• IUPAC Traditional name: 2-(3-{[(tert-butoxycarbonyl)amino]methyl}-5-chloro-1H-indol-2-yl)-4-methylpentanoic acid
• Synonyms: 2-[3-(tert-Butoxycarbonyl-amino-methyl)-5-chloro-1H-indol-2-yl]-4-methyl-pentanoic acid

Database IDs

• PubChem SID: 162103559
• PubChem CID: 71299860

CALCULATED PROPERTIES

• Acid pKa: 4.1383963
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.193659
• LogD (pH = 7.4): 1.4963994
• Log P: 4.5708103
• Molar Refractivity: 104.8059 cm^3
• Polarizability: 41.907574 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false