methyl (2S)-2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)-3-methylpentanoate

• ChemBase ID: 201738
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)N[C@H](C(=O)OC)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)OC)NC(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C18H25N3O3/c1-4-12(2)16(17(22)24-3)21-18(23)19-10-9-13-11-20-15-8-6-5-7-14(13)15/h5-8,11-12,16,20H,4,9-10H2,1-3H3,(H2,19,21,23)/t12?,16-/m0/s1
• InChIKey: FUZZQQUUMOFZKS-INSVYWFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)-3-methylpentanoate
• IUPAC Traditional name: methyl (2S)-2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)-3-methylpentanoate

Database IDs

• PubChem SID: 164257648
• PubChem CID: 16399917

CALCULATED PROPERTIES

• Acid pKa: 14.941172
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.72012
• LogD (pH = 7.4): 2.72012
• Log P: 2.7201202
• Molar Refractivity: 92.3343 cm^3
• Polarizability: 37.050385 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds