(2S)-2-[3-(5-methoxy-1H-indol-1-yl)propanamido]-3-methylbutanoic acid

• ChemBase ID: 221431
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: n1(c2c(cc1)cc(cc2)OC)CCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: COc1ccc2c(c1)ccn2CCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C17H22N2O4/c1-11(2)16(17(21)22)18-15(20)7-9-19-8-6-12-10-13(23-3)4-5-14(12)19/h4-6,8,10-11,16H,7,9H2,1-3H3,(H,18,20)(H,21,22)/t16-/m0/s1
• InChIKey: QRJQBHYYOVKKQD-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(5-methoxy-1H-indol-1-yl)propanamido]-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[3-(5-methoxyindol-1-yl)propanamido]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164277341
• PubChem CID: 29147347

CALCULATED PROPERTIES

• Acid pKa: 4.0544987
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.74674946
• LogD (pH = 7.4): -0.92299736
• Log P: 2.203985
• Molar Refractivity: 85.5814 cm^3
• Polarizability: 34.496773 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