(2R)-2-[(2S)-2-[(5-chloro-1-methyl-1H-indol-2-yl)formamido]propanamido]-2-phenylacetic acid

• ChemBase ID: 213050
• Molecular Formular: C21H20ClN3O4
• Molecular Mass: 413.8542
• Monoisotopic Mass: 413.11423382
• SMILES: c1(n(c2c(c1)cc(cc2)Cl)C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c1ccccc1)C
• Canonical SMILES: Clc1ccc2c(c1)cc(n2C)C(=O)N[C@H](C(=O)N[C@H](c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C21H20ClN3O4/c1-12(19(26)24-18(21(28)29)13-6-4-3-5-7-13)23-20(27)17-11-14-10-15(22)8-9-16(14)25(17)2/h3-12,18H,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t12-,18+/m0/s1
• InChIKey: VLCXFSOGXJRQPQ-KPZWWZAWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268960
• PubChem CID: 7070110

CALCULATED PROPERTIES

• Acid pKa: 3.6616054
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.93604416
• LogD (pH = 7.4): -0.5486031
• Log P: 2.7719398
• Molar Refractivity: 108.4385 cm^3
• Polarizability: 42.534714 Å^3
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds