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

• ChemBase ID: 200979
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)N[C@H](C(=O)OC)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C15H19N3O3/c1-10(14(19)21-2)18-15(20)16-8-7-11-9-17-13-6-4-3-5-12(11)13/h3-6,9-10,17H,7-8H2,1-2H3,(H2,16,18,20)/t10-/m0/s1
• InChIKey: JOTWEICMHMRBLN-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256889
• PubChem CID: 1806119

CALCULATED PROPERTIES

• Acid pKa: 14.841427
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.3880562
• LogD (pH = 7.4): 1.3880562
• Log P: 1.3880562
• Molar Refractivity: 78.7377 cm^3
• Polarizability: 31.525595 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds