(2S)-2-[3-(4-methoxy-1H-indol-1-yl)propanamido]-3-methylbutanoic acid

• ChemBase ID: 223795
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: c12ccn(c1cccc2OC)CCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: COc1cccc2c1ccn2CCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C17H22N2O4/c1-11(2)16(17(21)22)18-15(20)8-10-19-9-7-12-13(19)5-4-6-14(12)23-3/h4-7,9,11,16H,8,10H2,1-3H3,(H,18,20)(H,21,22)/t16-/m0/s1
• InChIKey: JBZKZMZAGWHHLS-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(4-methoxy-1H-indol-1-yl)propanamido]-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[3-(4-methoxyindol-1-yl)propanamido]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164279705
• PubChem CID: 49652495

CALCULATED PROPERTIES

• Acid pKa: 4.0580964
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.750193
• LogD (pH = 7.4): -0.9208212
• Log P: 2.203985
• Molar Refractivity: 85.5814 cm^3
• Polarizability: 34.50061 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds