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

• ChemBase ID: 223032
• Molecular Formular: C15H18N2O3S
• Molecular Mass: 306.38002
• Monoisotopic Mass: 306.10381345
• SMILES: n1(ccc2c1cccc2)CC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cn1ccc2c1cccc2
• InChI: InChI=1S/C15H18N2O3S/c1-21-9-7-12(15(19)20)16-14(18)10-17-8-6-11-4-2-3-5-13(11)17/h2-6,8,12H,7,9-10H2,1H3,(H,16,18)(H,19,20)/t12-/m0/s1
• InChIKey: LHXBUJNLRXGPLP-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278942
• PubChem CID: 45490646

CALCULATED PROPERTIES

• Acid pKa: 4.100289
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.47510943
• LogD (pH = 7.4): -1.2101808
• Log P: 1.8885765
• Molar Refractivity: 82.5119 cm^3
• Polarizability: 33.195946 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