(2S)-2-[(2S)-2-[(5-chloro-1-methyl-1H-indol-2-yl)formamido]-4-(methylsulfanyl)butanamido]propanoic acid

• ChemBase ID: 212836
• Molecular Formular: C18H22ClN3O4S
• Molecular Mass: 411.90298
• Monoisotopic Mass: 411.10195488
• SMILES: c1(n(c2c(c1)cc(cc2)Cl)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)c1cc2c(n1C)ccc(c2)Cl
• InChI: InChI=1S/C18H22ClN3O4S/c1-10(18(25)26)20-16(23)13(6-7-27-3)21-17(24)15-9-11-8-12(19)4-5-14(11)22(15)2/h4-5,8-10,13H,6-7H2,1-3H3,(H,20,23)(H,21,24)(H,25,26)/t10-,13-/m0/s1
• InChIKey: GABIUDILLFTHQC-GWCFXTLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-[(5-chloro-1-methyl-1H-indol-2-yl)formamido]-4-(methylsulfanyl)butanamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(5-chloro-1-methylindol-2-yl)formamido]-4-(methylsulfanyl)butanamido]propanoic acid

Database IDs

• PubChem SID: 164268746
• PubChem CID: 7070085

CALCULATED PROPERTIES

• Acid pKa: 3.7829585
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.33704388
• LogD (pH = 7.4): -1.2144237
• Log P: 2.055703
• Molar Refractivity: 105.6632 cm^3
• Polarizability: 41.55932 Å^3
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds