(2R)-2-[(2S)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylbutanamido]-2-phenylacetic acid

• ChemBase ID: 212079
• Molecular Formular: C24H27N3O5
• Molecular Mass: 437.48828
• Monoisotopic Mass: 437.19507098
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c1ccccc1)C(C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N[C@H](C(=O)N[C@H](c1ccccc1)C(=O)O)C(C)C
• InChI: InChI=1S/C24H27N3O5/c1-14(2)20(23(29)26-21(24(30)31)15-8-6-5-7-9-15)25-22(28)19-13-16-12-17(32-4)10-11-18(16)27(19)3/h5-14,20-21H,1-4H3,(H,25,28)(H,26,29)(H,30,31)/t20-,21+/m0/s1
• InChIKey: MBJGQZDHOFFOQS-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2S)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylbutanamido]-2-phenylacetic acid
• IUPAC Traditional name: (R)-[(2S)-2-[(5-methoxy-1-methylindol-2-yl)formamido]-3-methylbutanamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164267989
• PubChem CID: 16404236

CALCULATED PROPERTIES

• Acid pKa: 3.7817383
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1778786
• LogD (pH = 7.4): -0.3729589
• Log P: 2.8977191
• Molar Refractivity: 119.0925 cm^3
• Polarizability: 46.85203 Å^3
• Polar Surface Area: 109.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds