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

• ChemBase ID: 196991
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)N[C@@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](Cc1ccccc1)NC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H23N3O3/c1-27-20(25)19(13-15-7-3-2-4-8-15)24-21(26)22-12-11-16-14-23-18-10-6-5-9-17(16)18/h2-10,14,19,23H,11-13H2,1H3,(H2,22,24,26)/t19-/m1/s1
• InChIKey: HESGHXFJBWLUTE-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252901
• PubChem CID: 1750084

CALCULATED PROPERTIES

• Acid pKa: 14.846062
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.0443826
• LogD (pH = 7.4): 3.0443826
• Log P: 3.0443826
• Molar Refractivity: 103.3567 cm^3
• Polarizability: 41.125935 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