(2S)-2-[3-(3-acetyl-1H-indol-1-yl)propanamido]-3-phenylpropanoic acid

• ChemBase ID: 223556
• Molecular Formular: C22H22N2O4
• Molecular Mass: 378.42108
• Monoisotopic Mass: 378.15795719
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N[C@H](C(=O)O)Cc1ccccc1)C(=O)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)CCn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C22H22N2O4/c1-15(25)18-14-24(20-10-6-5-9-17(18)20)12-11-21(26)23-19(22(27)28)13-16-7-3-2-4-8-16/h2-10,14,19H,11-13H2,1H3,(H,23,26)(H,27,28)/t19-/m0/s1
• InChIKey: ZNUSRNITTUOLSF-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(3-acetyl-1H-indol-1-yl)propanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[3-(3-acetylindol-1-yl)propanamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164279466
• PubChem CID: 49652316

CALCULATED PROPERTIES

• Acid pKa: 3.9239807
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1055448
• LogD (pH = 7.4): -0.5129021
• Log P: 2.688135
• Molar Refractivity: 105.1444 cm^3
• Polarizability: 41.632595 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds