(2S)-2-(2,3-dihydro-1,4-benzodioxin-2-ylformamido)-N-[2-(1H-indol-3-yl)ethyl]propanamide

• ChemBase ID: 219890
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: C[C@@H](C(=O)NCCc1c[nH]c2c1cccc2)NC(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C22H23N3O4/c1-14(25-22(27)20-13-28-18-8-4-5-9-19(18)29-20)21(26)23-11-10-15-12-24-17-7-3-2-6-16(15)17/h2-9,12,14,20,24H,10-11,13H2,1H3,(H,23,26)(H,25,27)/t14-,20?/m0/s1
• InChIKey: FCOYUZXOYHRNPX-PVCZSOGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2,3-dihydro-1,4-benzodioxin-2-ylformamido)-N-[2-(1H-indol-3-yl)ethyl]propanamide
• IUPAC Traditional name: (2S)-2-(2,3-dihydro-1,4-benzodioxin-2-ylformamido)-N-[2-(1H-indol-3-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164275800
• PubChem CID: 17571765

CALCULATED PROPERTIES

• Acid pKa: 12.08844
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1684287
• LogD (pH = 7.4): 2.1684206
• Log P: 2.1684287
• Molar Refractivity: 107.3157 cm^3
• Polarizability: 42.89459 Å^3
• Polar Surface Area: 92.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds