(2S)-2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 199306
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H21N3O3S/c1-23-9-7-14(15(20)21)19-16(22)17-8-6-11-10-18-13-5-3-2-4-12(11)13/h2-5,10,14,18H,6-9H2,1H3,(H,20,21)(H2,17,19,22)/t14-/m0/s1
• InChIKey: VNCIKPIXOOQEIW-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164255216
• PubChem CID: 1754927

CALCULATED PROPERTIES

• Acid pKa: 4.041404
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 0.4238169
• LogD (pH = 7.4): -1.2412518
• Log P: 1.8935906
• Molar Refractivity: 91.0573 cm^3
• Polarizability: 36.175125 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds