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

• ChemBase ID: 223804
• Molecular Formular: C16H20N2O3S
• Molecular Mass: 320.4066
• Monoisotopic Mass: 320.11946351
• SMILES: n1(ccc2c1cccc2)CCC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)CCn1ccc2c1cccc2
• InChI: InChI=1S/C16H20N2O3S/c1-22-11-8-13(16(20)21)17-15(19)7-10-18-9-6-12-4-2-3-5-14(12)18/h2-6,9,13H,7-8,10-11H2,1H3,(H,17,19)(H,20,21)/t13-/m0/s1
• InChIKey: LKGDPJNMPZUZLB-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279714
• PubChem CID: 49652503

CALCULATED PROPERTIES

• Acid pKa: 4.076581
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.68947774
• LogD (pH = 7.4): -0.9879236
• Log P: 2.1255894
• Molar Refractivity: 87.2113 cm^3
• Polarizability: 35.037487 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