(2S)-2-[3-(5-bromo-1H-indol-1-yl)propanamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 221673
• Molecular Formular: C16H19BrN2O3S
• Molecular Mass: 399.30266
• Monoisotopic Mass: 398.02997548
• SMILES: n1(c2c(cc1)cc(cc2)Br)CCC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)CCn1ccc2c1ccc(c2)Br
• InChI: InChI=1S/C16H19BrN2O3S/c1-23-9-6-13(16(21)22)18-15(20)5-8-19-7-4-11-10-12(17)2-3-14(11)19/h2-4,7,10,13H,5-6,8-9H2,1H3,(H,18,20)(H,21,22)/t13-/m0/s1
• InChIKey: LNEMUKHWDPQUFU-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(5-bromo-1H-indol-1-yl)propanamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[3-(5-bromoindol-1-yl)propanamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164277583
• PubChem CID: 29147952

CALCULATED PROPERTIES

• Acid pKa: 4.004171
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3888636
• LogD (pH = 7.4): -0.26233038
• Log P: 2.894342
• Molar Refractivity: 94.8341 cm^3
• Polarizability: 37.80259 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds