(2S)-2-[3-(5-bromo-1H-indol-1-yl)propanamido]propanoic acid

• ChemBase ID: 221894
• Molecular Formular: C14H15BrN2O3
• Molecular Mass: 339.1845
• Monoisotopic Mass: 338.02660435
• SMILES: n1(c2c(cc1)cc(cc2)Br)CCC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)CCn1ccc2c1ccc(c2)Br
• InChI: InChI=1S/C14H15BrN2O3/c1-9(14(19)20)16-13(18)5-7-17-6-4-10-8-11(15)2-3-12(10)17/h2-4,6,8-9H,5,7H2,1H3,(H,16,18)(H,19,20)/t9-/m0/s1
• InChIKey: WIRSBFYLJXFLAI-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(5-bromo-1H-indol-1-yl)propanamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[3-(5-bromoindol-1-yl)propanamido]propanoic acid

Database IDs

• PubChem SID: 164277804
• PubChem CID: 29148528

CALCULATED PROPERTIES

• Acid pKa: 3.9517374
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.68704355
• LogD (pH = 7.4): -0.9431801
• Log P: 2.2429135
• Molar Refractivity: 77.7454 cm^3
• Polarizability: 31.089098 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds