(2S)-2-[2-(5-bromo-1H-indol-1-yl)acetamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 221559
• Molecular Formular: C15H17BrN2O3S
• Molecular Mass: 385.27608
• Monoisotopic Mass: 384.01432541
• SMILES: n1(c2c(cc1)cc(cc2)Br)CC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cn1ccc2c1ccc(c2)Br
• InChI: InChI=1S/C15H17BrN2O3S/c1-22-7-5-12(15(20)21)17-14(19)9-18-6-4-10-8-11(16)2-3-13(10)18/h2-4,6,8,12H,5,7,9H2,1H3,(H,17,19)(H,20,21)/t12-/m0/s1
• InChIKey: RBIVSGQDCLUZKP-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(5-bromo-1H-indol-1-yl)acetamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[2-(5-bromoindol-1-yl)acetamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164277469
• PubChem CID: 29147667

CALCULATED PROPERTIES

• Acid pKa: 3.983173
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1316855
• LogD (pH = 7.4): -0.5113123
• Log P: 2.657329
• Molar Refractivity: 90.1347 cm^3
• Polarizability: 35.97601 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds