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

• ChemBase ID: 222680
• Molecular Formular: C16H20N2O4S
• Molecular Mass: 336.406
• Monoisotopic Mass: 336.11437813
• SMILES: n1(c2c(cc1)cc(cc2)OC)CC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cn1ccc2c1ccc(c2)OC
• InChI: InChI=1S/C16H20N2O4S/c1-22-12-3-4-14-11(9-12)5-7-18(14)10-15(19)17-13(16(20)21)6-8-23-2/h3-5,7,9,13H,6,8,10H2,1-2H3,(H,17,19)(H,20,21)/t13-/m0/s1
• InChIKey: LSISUWWYGFTZPO-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278590
• PubChem CID: 39378378

CALCULATED PROPERTIES

• Acid pKa: 3.9474761
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.17093538
• LogD (pH = 7.4): -1.4575118
• Log P: 1.7309053
• Molar Refractivity: 88.9751 cm^3
• Polarizability: 35.720207 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds