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

• ChemBase ID: 223277
• Molecular Formular: C16H19BrN2O3S
• Molecular Mass: 399.30266
• Monoisotopic Mass: 398.02997548
• SMILES: c12ccn(c1cccc2Br)CCC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)CCn1ccc2c1cccc2Br
• InChI: InChI=1S/C16H19BrN2O3S/c1-23-10-7-13(16(21)22)18-15(20)6-9-19-8-5-11-12(17)3-2-4-14(11)19/h2-5,8,13H,6-7,9-10H2,1H3,(H,18,20)(H,21,22)/t13-/m0/s1
• InChIKey: PALYYKRTVVWMSO-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279187
• PubChem CID: 49652109

CALCULATED PROPERTIES

• Acid pKa: 4.0100985
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3945526
• LogD (pH = 7.4): -0.25890672
• Log P: 2.894342
• Molar Refractivity: 94.8341 cm^3
• Polarizability: 37.80637 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