(2R)-2-[3-(3-acetyl-1H-indol-1-yl)propanamido]-2-phenylacetic acid

• ChemBase ID: 223882
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N[C@@H](C(=O)O)c1ccccc1)C(=O)C
• Canonical SMILES: O=C(N[C@H](c1ccccc1)C(=O)O)CCn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C21H20N2O4/c1-14(24)17-13-23(18-10-6-5-9-16(17)18)12-11-19(25)22-20(21(26)27)15-7-3-2-4-8-15/h2-10,13,20H,11-12H2,1H3,(H,22,25)(H,26,27)/t20-/m1/s1
• InChIKey: HWZMIPGGVCEOAD-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[3-(3-acetyl-1H-indol-1-yl)propanamido]-2-phenylacetic acid
• IUPAC Traditional name: (R)-[3-(3-acetylindol-1-yl)propanamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164279792
• PubChem CID: 49652564

CALCULATED PROPERTIES

• Acid pKa: 3.777954
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6759823
• LogD (pH = 7.4): -0.87289524
• Log P: 2.3994737
• Molar Refractivity: 100.3894 cm^3
• Polarizability: 39.786617 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds