(2S)-2-[3-(3-acetyl-1H-indol-1-yl)propanamido]propanoic acid

• ChemBase ID: 223801
• Molecular Formular: C16H18N2O4
• Molecular Mass: 302.32512
• Monoisotopic Mass: 302.12665707
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N[C@H](C(=O)O)C)C(=O)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)CCn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C16H18N2O4/c1-10(16(21)22)17-15(20)7-8-18-9-13(11(2)19)12-5-3-4-6-14(12)18/h3-6,9-10H,7-8H2,1-2H3,(H,17,20)(H,21,22)/t10-/m0/s1
• InChIKey: OXSAVFGEJYQRAI-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(3-acetyl-1H-indol-1-yl)propanamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[3-(3-acetylindol-1-yl)propanamido]propanoic acid

Database IDs

• PubChem SID: 164279711
• PubChem CID: 49652500

CALCULATED PROPERTIES

• Acid pKa: 3.8294556
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.64194375
• LogD (pH = 7.4): -2.216799
• Log P: 1.0318085
• Molar Refractivity: 80.5254 cm^3
• Polarizability: 32.045574 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds